CID 275437

6017-11-4

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

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]+	223.05358	146.5
[M+Na]+	245.03552	158.1
[M+NH4]+	240.08012	154.0
[M+K]+	261.00946	152.3
[M-H]-	221.03902	146.3
[M+Na-2H]-	243.02097	150.8
[M]+	222.04575	148.3
[M]-	222.04685	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe