CID 137805

(2-benzimidazolylthio)-acetic acid

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC(=O)O
InChI
InChI=1S/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
UYNVBLJQBCTRKV-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

57
Patents

208.03065 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.037926 141.1
[M+Na]+ 231.019868 151.4
[M-H]- 207.023374 141.3
[M+NH4]+ 226.064473 159.7
[M+K]+ 246.993808 146.9
[M+H-H2O]+ 191.027910 135.3
[M+HCOO]- 253.028851 156.8
[M+CH3COO]- 267.044501 153.7
[M+Na-2H]- 229.005316 145.1
[M]+ 208.03010142 143.8
[M]- 208.03119858 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe