CID 2055137

143966-19-2

Structural Information

Molecular Formula

C₁₂H₁₆N₂S

SMILES

CCCCCSC1=NC2=CC=CC=C2N1

InChI

InChI=1S/C12H16N2S/c1-2-3-6-9-15-12-13-10-7-4-5-8-11(10)14-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,13,14)

InChIKey

MIDRAWHTHZNLTB-UHFFFAOYSA-N

Compound name

2-pentylsulfanyl-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 220.10342 Da
Monoisotopic Mass: 3.9
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]+	221.11070	147.5
[M+Na]+	243.09264	157.4
[M-H]-	219.09614	148.4
[M+NH4]+	238.13724	166.7
[M+K]+	259.06658	152.2
[M+H-H2O]+	203.10068	140.9
[M+HCOO]-	265.10162	164.2
[M+CH3COO]-	279.11727	160.0
[M+Na-2H]-	241.07809	151.2
[M]+	220.10287	151.5
[M]-	220.10397	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe