CID 45079

2-chloroallyl-bis(2-chloroethyl)amine hydrochloride

Structural Information

Molecular Formula
C7H12Cl3N
SMILES
C=C(CN(CCCl)CCCl)Cl
InChI
InChI=1S/C7H12Cl3N/c1-7(10)6-11(4-2-8)5-3-9/h1-6H2
InChIKey
WJTWXONHBKHOBJ-UHFFFAOYSA-N
Compound name
2-chloro-N,N-bis(2-chloroethyl)prop-2-en-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.00352 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.01080 145.1
[M+Na]+ 237.99274 152.3
[M-H]- 213.99624 144.6
[M+NH4]+ 233.03734 165.0
[M+K]+ 253.96668 147.7
[M+H-H2O]+ 198.00078 142.4
[M+HCOO]- 260.00172 154.1
[M+CH3COO]- 274.01737 192.5
[M+Na-2H]- 235.97819 147.4
[M]+ 215.00297 148.3
[M]- 215.00407 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.