CID 19797

Brn 2837430

Structural Information

Molecular Formula

C₉H₁₂ClN₃

SMILES

CN=C(N)NCC1=CC=CC=C1Cl

InChI

InChI=1S/C9H12ClN3/c1-12-9(11)13-6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3,(H3,11,12,13)

InChIKey

VZOUWOCYHIWPJB-UHFFFAOYSA-N

Compound name

1-[(2-chlorophenyl)methyl]-2-methylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 197.07198 Da
Monoisotopic Mass: 1.3
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]+	198.07926	143.3
[M+Na]+	220.06120	150.5
[M-H]-	196.06470	147.8
[M+NH4]+	215.10580	163.2
[M+K]+	236.03514	146.8
[M+H-H2O]+	180.06924	137.5
[M+HCOO]-	242.07018	166.4
[M+CH3COO]-	256.08583	191.6
[M+Na-2H]-	218.04665	149.1
[M]+	197.07143	142.8
[M]-	197.07253	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe