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]+ 269.059076 157.5
[M+Na]+ 291.041018 168.5
[M-H]- 267.044524 159.4
[M+NH4]+ 286.085623 174.4
[M+K]+ 307.014958 164.8
[M+H-H2O]+ 251.049060 151.7
[M+HCOO]- 313.050001 173.1
[M+CH3COO]- 327.065651 190.4
[M+Na-2H]- 289.026466 161.4
[M]+ 268.05125142 164.0
[M]- 268.05234858 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.