CID 52210

73688-72-9

Structural Information

Molecular Formula

C₁₀H₁₂N₂S

SMILES

CC1=CC2=C(C=C1C)N=C(N2)CS

InChI

InChI=1S/C10H12N2S/c1-6-3-8-9(4-7(6)2)12-10(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)

InChIKey

PXPXXPJORACKKN-UHFFFAOYSA-N

Compound name

(5,6-dimethyl-1H-benzimidazol-2-yl)methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 15
Patents: 192.07211 Da
Monoisotopic Mass: 2.3
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]+	193.079386	138.7
[M+Na]+	215.061328	151.3
[M-H]-	191.064834	140.8
[M+NH4]+	210.105933	159.7
[M+K]+	231.035268	146.5
[M+H-H2O]+	175.069370	133.2
[M+HCOO]-	237.070311	156.0
[M+CH3COO]-	251.085961	152.8
[M+Na-2H]-	213.046776	142.1
[M]+	192.07156142	142.9
[M]-	192.07265858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe