CID 412077

55901-21-8

Structural Information

Molecular Formula

C₁₀H₁₂N₂S

SMILES

CCCSC1=NC2=CC=CC=C2N1

InChI

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

InChIKey

BOXWEMKADONAQS-UHFFFAOYSA-N

Compound name

2-propylsulfanyl-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 51
Patents: 192.07211 Da
Monoisotopic Mass: 3.0
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]+	193.07939	138.6
[M+Na]+	215.06133	149.5
[M-H]-	191.06483	139.9
[M+NH4]+	210.10593	159.0
[M+K]+	231.03527	144.7
[M+H-H2O]+	175.06937	132.4
[M+HCOO]-	237.07031	156.0
[M+CH3COO]-	251.08596	152.0
[M+Na-2H]-	213.04678	143.4
[M]+	192.07156	142.0
[M]-	192.07266	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe