CID 415665

4344-61-0

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

CN1C2=CC=CC=C2N=C1SC

InChI

InChI=1S/C9H10N2S/c1-11-8-6-4-3-5-7(8)10-9(11)12-2/h3-6H,1-2H3

InChIKey

WXOHRQAMBKXWME-UHFFFAOYSA-N

Compound name

1-methyl-2-methylsulfanylbenzimidazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 71
Patents: 178.05647 Da
Monoisotopic Mass: 2.1
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]+	179.063746	133.9
[M+Na]+	201.045688	146.6
[M-H]-	177.049194	137.3
[M+NH4]+	196.090293	155.9
[M+K]+	217.019628	142.9
[M+H-H2O]+	161.053730	127.9
[M+HCOO]-	223.054671	153.1
[M+CH3COO]-	237.070321	148.8
[M+Na-2H]-	199.031136	138.8
[M]+	178.05592142	139.2
[M]-	178.05701858	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe