CID 3811774

790270-73-4

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

CC(C1=NC2=CC=CC=C2N1)SCC(=O)O

InChI

InChI=1S/C11H12N2O2S/c1-7(16-6-10(14)15)11-12-8-4-2-3-5-9(8)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)

InChIKey

SKZXSCCVUYPMDS-UHFFFAOYSA-N

Compound name

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 236.06195 Da
Monoisotopic Mass: 2.0
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	150.4
[M+Na]+	259.051168	159.5
[M-H]-	235.054674	150.3
[M+NH4]+	254.095773	167.7
[M+K]+	275.025108	155.0
[M+H-H2O]+	219.059210	144.3
[M+HCOO]-	281.060151	164.4
[M+CH3COO]-	295.075801	184.6
[M+Na-2H]-	257.036616	152.3
[M]+	236.06140142	153.2
[M]-	236.06249858	153.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.