CID 38547

Benzylamine, o-bromo-n-(3-chloropropyl)-n-propyl-, hydrochloride

Structural Information

Molecular Formula
C13H19BrClN
SMILES
CCCN(CCCCl)CC1=CC=CC=C1Br
InChI
InChI=1S/C13H19BrClN/c1-2-9-16(10-5-8-15)11-12-6-3-4-7-13(12)14/h3-4,6-7H,2,5,8-11H2,1H3
InChIKey
MMARGNJZQKUAQO-UHFFFAOYSA-N
Compound name
N-[(2-bromophenyl)methyl]-3-chloro-N-propylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.03894 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.04622 162.9
[M+Na]+ 326.02816 173.1
[M-H]- 302.03166 169.6
[M+NH4]+ 321.07276 183.1
[M+K]+ 342.00210 160.0
[M+H-H2O]+ 286.03620 162.3
[M+HCOO]- 348.03714 180.5
[M+CH3COO]- 362.05279 205.6
[M+Na-2H]- 324.01361 168.2
[M]+ 303.03839 185.3
[M]- 303.03949 185.3
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.