CID 38551

Benzylamine, n-allyl-o-bromo-n-(3-chloropropyl)-, oxalate

Structural Information

Molecular Formula
C13H17BrClN
SMILES
C=CCN(CCCCl)CC1=CC=CC=C1Br
InChI
InChI=1S/C13H17BrClN/c1-2-9-16(10-5-8-15)11-12-6-3-4-7-13(12)14/h2-4,6-7H,1,5,8-11H2
InChIKey
KOILIQISMYNCBX-UHFFFAOYSA-N
Compound name
N-[(2-bromophenyl)methyl]-3-chloro-N-prop-2-enylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0233 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.03058 161.4
[M+Na]+ 324.01252 171.8
[M-H]- 300.01602 168.1
[M+NH4]+ 319.05712 181.6
[M+K]+ 339.98646 158.2
[M+H-H2O]+ 284.02056 160.9
[M+HCOO]- 346.02150 179.2
[M+CH3COO]- 360.03715 204.7
[M+Na-2H]- 321.99797 166.7
[M]+ 301.02275 183.2
[M]- 301.02385 183.2
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.