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

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]+	237.069226	149.9
[M+Na]+	259.051168	160.7
[M-H]-	235.054674	151.5
[M+NH4]+	254.095773	168.4
[M+K]+	275.025108	156.6
[M+H-H2O]+	219.059210	143.7
[M+HCOO]-	281.060151	166.4
[M+CH3COO]-	295.075801	187.3
[M+Na-2H]-	257.036616	152.6
[M]+	236.06140142	155.5
[M]-	236.06249858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.