CID 7063916

875163-37-4

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
CS(=O)(=O)CC1=NC2=CC=CC=C2N1CC(=O)O
InChI
InChI=1S/C11H12N2O4S/c1-18(16,17)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
IRINSPQIWSZSOW-UHFFFAOYSA-N
Compound name
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0518 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 157.5
[M+Na]+ 291.04102 168.5
[M-H]- 267.04452 159.4
[M+NH4]+ 286.08562 174.4
[M+K]+ 307.01496 164.8
[M+H-H2O]+ 251.04906 151.7
[M+HCOO]- 313.05000 173.1
[M+CH3COO]- 327.06565 190.4
[M+Na-2H]- 289.02647 161.4
[M]+ 268.05125 164.0
[M]- 268.05235 164.0
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.