CID 22612

6241-46-9

Structural Information

Molecular Formula

C₉H₁₃ClN₂

SMILES

C1=CC=C(C(=C1)CNCCN)Cl

InChI

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

InChIKey

WTGFJEQTHKHUID-UHFFFAOYSA-N

Compound name

N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
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]+	185.083996	139.1
[M+Na]+	207.065938	146.5
[M-H]-	183.069444	142.0
[M+NH4]+	202.110543	159.1
[M+K]+	223.039878	142.0
[M+H-H2O]+	167.073980	133.8
[M+HCOO]-	229.074921	160.4
[M+CH3COO]-	243.090571	185.4
[M+Na-2H]-	205.051386	145.5
[M]+	184.07617142	138.8
[M]-	184.07726858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe