CID 493263

Schembl15693609

Structural Information

Molecular Formula

C₁₆H₁₆N₂OS

SMILES

CC1=CC2=C(C=C1)N=C(N2)SCC3=CC=C(C=C3)OC

InChI

InChI=1S/C16H16N2OS/c1-11-3-8-14-15(9-11)18-16(17-14)20-10-12-4-6-13(19-2)7-5-12/h3-9H,10H2,1-2H3,(H,17,18)

InChIKey

PWBGPWKCWXESKQ-UHFFFAOYSA-N

Compound name

2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 284.09833 Da
Monoisotopic Mass: 4.2
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]+	285.10561	163.7
[M+Na]+	307.08755	174.9
[M-H]-	283.09105	168.5
[M+NH4]+	302.13215	180.3
[M+K]+	323.06149	168.5
[M+H-H2O]+	267.09559	156.2
[M+HCOO]-	329.09653	180.8
[M+CH3COO]-	343.11218	175.9
[M+Na-2H]-	305.07300	166.5
[M]+	284.09778	168.8
[M]-	284.09888	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe