CID 21791

N-(2-chloroethyl)-1,2-ethanediamine dihydrochloride

Structural Information

Molecular Formula

C₄H₁₁ClN₂

SMILES

C(CNCCCl)N

InChI

InChI=1S/C4H11ClN2/c5-1-3-7-4-2-6/h7H,1-4,6H2

InChIKey

ROEFKEVLUXXGJH-UHFFFAOYSA-N

Compound name

N'-(2-chloroethyl)ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 122.06107 Da
Monoisotopic Mass: -0.6
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]+	123.06835	124.4
[M+Na]+	145.05029	131.4
[M-H]-	121.05379	124.1
[M+NH4]+	140.09489	146.8
[M+K]+	161.02423	129.0
[M+H-H2O]+	105.05833	120.5
[M+HCOO]-	167.05927	145.6
[M+CH3COO]-	181.07492	174.0
[M+Na-2H]-	143.03574	131.3
[M]+	122.06052	124.0
[M]-	122.06162	124.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe