CID 39440

46123-83-5

Structural Information

Molecular Formula

C₈H₁₀ClN₃

SMILES

C1=CC(=CC=C1CN=C(N)N)Cl

InChI

InChI=1S/C8H10ClN3/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)

InChIKey

CYYQVFZVCJFKES-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 25
Patents: 183.05632 Da
Monoisotopic Mass: 1.0
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]+	184.063596	138.7
[M+Na]+	206.045538	146.3
[M-H]-	182.049044	142.8
[M+NH4]+	201.090143	158.8
[M+K]+	222.019478	142.5
[M+H-H2O]+	166.053580	133.1
[M+HCOO]-	228.054521	161.5
[M+CH3COO]-	242.070171	188.6
[M+Na-2H]-	204.030986	144.0
[M]+	183.05577142	136.9
[M]-	183.05686858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe