CID 2937377

Chembl369650

Structural Information

Molecular Formula
C17H15N3O5S
SMILES
COC1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C17H15N3O5S/c1-25-10-3-4-12-13(7-10)20-17(19-12)26-8-15(22)18-9-2-5-14(21)11(6-9)16(23)24/h2-7,21H,8H2,1H3,(H,18,22)(H,19,20)(H,23,24)
InChIKey
KPGNACCOMWZKTJ-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

373.07324 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08052 182.2
[M+Na]+ 396.06246 190.2
[M-H]- 372.06596 184.4
[M+NH4]+ 391.10706 192.6
[M+K]+ 412.03640 184.7
[M+H-H2O]+ 356.07050 174.8
[M+HCOO]- 418.07144 195.7
[M+CH3COO]- 432.08709 210.5
[M+Na-2H]- 394.04791 183.0
[M]+ 373.07269 186.6
[M]- 373.07379 186.6
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.