CID 45077

N,n-bis(2-chloroethyl)allylamine

Structural Information

Molecular Formula

C₇H₁₃Cl₂N

SMILES

C=CCN(CCCl)CCCl

InChI

InChI=1S/C7H13Cl2N/c1-2-5-10(6-3-8)7-4-9/h2H,1,3-7H2

InChIKey

ISDBSWZMAMHJRR-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)prop-2-en-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 181.04251 Da
Monoisotopic Mass: 2.1
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]+	182.049786	138.7
[M+Na]+	204.031728	146.2
[M-H]-	180.035234	139.3
[M+NH4]+	199.076333	160.3
[M+K]+	220.005668	142.4
[M+H-H2O]+	164.039770	135.3
[M+HCOO]-	226.040711	154.1
[M+CH3COO]-	240.056361	186.3
[M+Na-2H]-	202.017176	143.4
[M]+	181.04196142	142.6
[M]-	181.04305858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe