CID 503930

Chembl556322

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃

SMILES

CC1=C(N(C=N1)NC2=CC(=CC=C2)Cl)C

InChI

InChI=1S/C11H12ClN3/c1-8-9(2)15(7-13-8)14-11-5-3-4-10(12)6-11/h3-7,14H,1-2H3

InChIKey

NELSTVADQULODT-UHFFFAOYSA-N

Compound name

N-(3-chlorophenyl)-4,5-dimethylimidazol-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 17
Patents: 221.07198 Da
Monoisotopic Mass: 3.4
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]+	222.07926	147.7
[M+Na]+	244.06120	158.3
[M-H]-	220.06470	152.3
[M+NH4]+	239.10580	166.2
[M+K]+	260.03514	153.0
[M+H-H2O]+	204.06924	140.0
[M+HCOO]-	266.07018	167.5
[M+CH3COO]-	280.08583	161.0
[M+Na-2H]-	242.04665	152.4
[M]+	221.07143	149.9
[M]-	221.07253	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe