CID 6313

O-chlorobetanidine sulfate

Structural Information

Molecular Formula

C₁₀H₁₄ClN₃

SMILES

CNC(=NC)NCC1=CC=CC=C1Cl

InChI

InChI=1S/C10H14ClN3/c1-12-10(13-2)14-7-8-5-3-4-6-9(8)11/h3-6H,7H2,1-2H3,(H2,12,13,14)

InChIKey

JCHVEDXZLFQDSL-UHFFFAOYSA-N

Compound name

1-[(2-chlorophenyl)methyl]-2,3-dimethylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 211.08763 Da
Monoisotopic Mass: 1.7
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]+	212.09491	147.9
[M+Na]+	234.07685	154.7
[M-H]-	210.08035	152.8
[M+NH4]+	229.12145	167.6
[M+K]+	250.05079	151.2
[M+H-H2O]+	194.08489	141.8
[M+HCOO]-	256.08583	171.3
[M+CH3COO]-	270.10148	194.6
[M+Na-2H]-	232.06230	154.2
[M]+	211.08708	148.7
[M]-	211.08818	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe