The COMPOUND section performs compound searches in the Query tab, where you can choose from a variety of search items.

Enter the compound name or identifier you want to search in the Content field, and select the Contain Mass Spectrum checkbox to limit results to compounds that have mass spectra.

Click Search to display the results, which include Compound ID, Compound Name, Formula, ExactMass, Structure, Access ID, M/Z Spectrum, and M/Z Sample.

Clicking the compound ID of the corresponding compound will transfer you to the information page of this compound on PubChem.

Click a structure image to view an enlarged version.

Clicking the access ID will take you to the compound’s CAS page for detailed description.

Search by name: returns results that contain the content entered in the Content field, ranked by similarity of the compound name.

Search by chemical formula: returns results that contain the content entered in the Content field, ranked by similarity of the formula.

Search by Access ID: returns results that contain the content entered in the Content field, ranked by similarity of the Access ID.

Search by linear representation of chemical structure: Exact search of the data based on the content in the CONTENT.

 1. SMILES representation: 

Simplified Molecular Input Line Entry System: SMILES, a linear notation, is simple and the most widely used. The generation algorithm is commercially available. 

2. InChI representation:

InChI is a human-readable notation for molecular information that can be used freely, because its generation algorithm is in the public domain.

3. InChIKey representation:

InChIKey is a fixed-length string (27 characters, arranged as 14-10-1) used for fast retrieval and comparison of chemical substances.

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