CID 69309

N,n-bis(2-chloroethyl)propan-1-amine

Structural Information

Molecular Formula

C₇H₁₅Cl₂N

SMILES

CCCN(CCCl)CCCl

InChI

InChI=1S/C7H15Cl2N/c1-2-5-10(6-3-8)7-4-9/h2-7H2,1H3

InChIKey

XPOTXXGDCPYFGR-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 183.05815 Da
Monoisotopic Mass: 2.3
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]+	184.06543	139.9
[M+Na]+	206.04737	147.1
[M-H]-	182.05087	140.4
[M+NH4]+	201.09197	161.5
[M+K]+	222.02131	143.9
[M+H-H2O]+	166.05541	136.4
[M+HCOO]-	228.05635	155.1
[M+CH3COO]-	242.07200	187.3
[M+Na-2H]-	204.03282	144.5
[M]+	183.05760	144.5
[M]-	183.05870	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe