CID 2368

Bethanidine

Structural Information

Molecular Formula

C₁₀H₁₅N₃

SMILES

CNC(=NC)NCC1=CC=CC=C1

InChI

InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)

InChIKey

NIVZHWNOUVJHKV-UHFFFAOYSA-N

Compound name

1-benzyl-2,3-dimethylguanidine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 124
References: 3711
Patents: 177.1266 Da
Monoisotopic Mass: 0.9
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]+	178.13388	139.7
[M+Na]+	200.11582	144.7
[M-H]-	176.11932	144.5
[M+NH4]+	195.16042	159.6
[M+K]+	216.08976	143.3
[M+H-H2O]+	160.12386	132.5
[M+HCOO]-	222.12480	167.7
[M+CH3COO]-	236.14045	189.6
[M+Na-2H]-	198.10127	147.5
[M]+	177.12605	138.0
[M]-	177.12715	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe