CID 130147

108499-48-5

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₃S

SMILES

CCNC1=CC=CC=C1CS(=O)C2=NC3=CC(=C(C=C3N2)OC)OC

InChI

InChI=1S/C18H21N3O3S/c1-4-19-13-8-6-5-7-12(13)11-25(22)18-20-14-9-16(23-2)17(24-3)10-15(14)21-18/h5-10,19H,4,11H2,1-3H3,(H,20,21)

InChIKey

YAMSJFSCDATXNU-UHFFFAOYSA-N

Compound name

2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N-ethylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 49
Patents: 359.13037 Da
Monoisotopic Mass: 2.8
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]+	360.137646	182.4
[M+Na]+	382.119588	191.7
[M-H]-	358.123094	187.1
[M+NH4]+	377.164193	195.3
[M+K]+	398.093528	186.0
[M+H-H2O]+	342.127630	174.2
[M+HCOO]-	404.128571	199.1
[M+CH3COO]-	418.144221	213.6
[M+Na-2H]-	380.105036	183.8
[M]+	359.12982142	189.3
[M]-	359.13091858	189.3

Literature stripe

literature stripe

Patent stripe

patents stripe