CID 7063884

874594-05-5

Structural Information

Molecular Formula
C11H12N2O2S
SMILES
CSCC1=NC2=CC=CC=C2N1CC(=O)O
InChI
InChI=1S/C11H12N2O2S/c1-16-7-10-12-8-4-2-3-5-9(8)13(10)6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
JGHLMVTUGGUWNM-UHFFFAOYSA-N
Compound name
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.06195 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.06923 151.1
[M+Na]+ 259.05117 163.5
[M+NH4]+ 254.09577 158.8
[M+K]+ 275.02511 157.3
[M-H]- 235.05467 151.6
[M+Na-2H]- 257.03662 155.6
[M]+ 236.06140 153.4
[M]- 236.06250 153.4
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.