CID 59116

1-heptylamine, n,n-bis(2-chloroethyl)-, hydrochloride

Structural Information

Molecular Formula
C11H23Cl2N
SMILES
CCCCCCCN(CCCl)CCCl
InChI
InChI=1S/C11H23Cl2N/c1-2-3-4-5-6-9-14(10-7-12)11-8-13/h2-11H2,1H3
InChIKey
BTMHMHGENIGYAU-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)heptan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.12076 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.128036 158.4
[M+Na]+ 262.109978 164.0
[M-H]- 238.113484 158.2
[M+NH4]+ 257.154583 177.8
[M+K]+ 278.083918 159.7
[M+H-H2O]+ 222.118020 154.0
[M+HCOO]- 284.118961 172.4
[M+CH3COO]- 298.134611 199.0
[M+Na-2H]- 260.095426 160.8
[M]+ 239.12021142 164.5
[M]- 239.12130858 164.5
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.