CID 720898

333435-51-1

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

CCN1C2=CC=CC=C2N=C1SCC(=O)O

InChI

InChI=1S/C11H12N2O2S/c1-2-13-9-6-4-3-5-8(9)12-11(13)16-7-10(14)15/h3-6H,2,7H2,1H3,(H,14,15)

InChIKey

PFHMOWCRFNUPGT-UHFFFAOYSA-N

Compound name

2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 236.06195 Da
Monoisotopic Mass: 2.2
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]+	237.06923	149.9
[M+Na]+	259.05117	160.7
[M-H]-	235.05467	151.5
[M+NH4]+	254.09577	168.4
[M+K]+	275.02511	156.6
[M+H-H2O]+	219.05921	143.7
[M+HCOO]-	281.06015	166.4
[M+CH3COO]-	295.07580	187.3
[M+Na-2H]-	257.03662	152.6
[M]+	236.06140	155.5
[M]-	236.06250	155.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.