CID 677342

328288-94-4

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₃S

SMILES

CN1C=CN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-4-2-9(3-5-10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)

InChIKey

DBAMZNIFKHXJAW-UHFFFAOYSA-N

Compound name

4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.06775 Da
Monoisotopic Mass: 1.3
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]+	292.075026	164.8
[M+Na]+	314.056968	172.3
[M-H]-	290.060474	168.3
[M+NH4]+	309.101573	178.9
[M+K]+	330.030908	168.3
[M+H-H2O]+	274.065010	156.9
[M+HCOO]-	336.065951	181.2
[M+CH3COO]-	350.081601	198.3
[M+Na-2H]-	312.042416	164.6
[M]+	291.06720142	167.5
[M]-	291.06829858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.