CID 159305

105856-39-1

Structural Information

Molecular Formula

C₉H₁₃ClN₂

SMILES

C1=CC(=CC=C1CC(CN)N)Cl

InChI

InChI=1S/C9H13ClN2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9H,5-6,11-12H2

InChIKey

DXJPJHDQAWNQLQ-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)propane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 26
Patents: 184.07672 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]+	185.08400	140.1
[M+Na]+	207.06594	147.3
[M-H]-	183.06944	142.7
[M+NH4]+	202.11054	159.9
[M+K]+	223.03988	143.0
[M+H-H2O]+	167.07398	135.0
[M+HCOO]-	229.07492	159.9
[M+CH3COO]-	243.09057	185.6
[M+Na-2H]-	205.05139	144.2
[M]+	184.07617	138.3
[M]-	184.07727	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe