CID 3689753

731793-32-1

Structural Information

Molecular Formula
C13H13N3O3S
SMILES
CN1C=CN=C1SCC(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-5-3-2-4-9(10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)
InChIKey
WBQMIXUIDXQLND-UHFFFAOYSA-N
Compound name
2-[[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

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07503 165.3
[M+Na]+ 314.05697 175.2
[M+NH4]+ 309.10157 171.0
[M+K]+ 330.03091 170.7
[M-H]- 290.06047 166.4
[M+Na-2H]- 312.04242 170.1
[M]+ 291.06720 167.1
[M]- 291.06830 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.