CID 48356

Benzylamine, n-(2-chloroethyl)-n-heptyl-, hydrochloride

Structural Information

Molecular Formula
C16H26ClN
SMILES
CCCCCCCN(CCCl)CC1=CC=CC=C1
InChI
InChI=1S/C16H26ClN/c1-2-3-4-5-9-13-18(14-12-17)15-16-10-7-6-8-11-16/h6-8,10-11H,2-5,9,12-15H2,1H3
InChIKey
ZEBKOZHGQXRGRQ-UHFFFAOYSA-N
Compound name
N-benzyl-N-(2-chloroethyl)heptan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.17538 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.18266 167.4
[M+Na]+ 290.16460 171.9
[M-H]- 266.16810 170.7
[M+NH4]+ 285.20920 185.1
[M+K]+ 306.13854 167.4
[M+H-H2O]+ 250.17264 160.5
[M+HCOO]- 312.17358 186.5
[M+CH3COO]- 326.18923 204.6
[M+Na-2H]- 288.15005 170.7
[M]+ 267.17483 172.4
[M]- 267.17593 172.4
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.