CID 275437

(2-benzimidazolylmethylthio)-acetic acid

Structural Information

Molecular Formula
C10H10N2O2S
SMILES
C1=CC=C2C(=C1)NC(=N2)CSCC(=O)O
InChI
InChI=1S/C10H10N2O2S/c13-10(14)6-15-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey
BLUMZAJRPJMXSA-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylmethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

7
Patents

222.0463 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.05358 145.5
[M+Na]+ 245.03552 155.4
[M-H]- 221.03902 145.5
[M+NH4]+ 240.08012 163.5
[M+K]+ 261.00946 150.6
[M+H-H2O]+ 205.04356 139.5
[M+HCOO]- 267.04450 160.9
[M+CH3COO]- 281.06015 180.7
[M+Na-2H]- 243.02097 149.0
[M]+ 222.04575 148.5
[M]- 222.04685 148.5
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