CID 2731746

301229-04-9

Structural Information

Molecular Formula

C₁₇H₁₃NO₄S

SMILES

C1C(C(=O)N(C1=O)C2=CC=CC=C2)SC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C17H13NO4S/c19-15-10-14(16(20)18(15)11-6-2-1-3-7-11)23-13-9-5-4-8-12(13)17(21)22/h1-9,14H,10H2,(H,21,22)

InChIKey

POYASDCQBXPHNL-UHFFFAOYSA-N

Compound name

2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 8
Patents: 327.05652 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.06380	173.9
[M+Na]+	350.04574	182.0
[M-H]-	326.04924	181.7
[M+NH4]+	345.09034	188.0
[M+K]+	366.01968	176.8
[M+H-H2O]+	310.05378	166.4
[M+HCOO]-	372.05472	189.3
[M+CH3COO]-	386.07037	202.8
[M+Na-2H]-	348.03119	171.6
[M]+	327.05597	175.2
[M]-	327.05707	175.2

Literature stripe

literature stripe

Patent stripe

patents stripe