CID 38543

Benzylamine, o-bromo-n-(3-bromopropyl)-n-ethyl-, oxalate

Structural Information

Molecular Formula
C12H17Br2N
SMILES
CCN(CCCBr)CC1=CC=CC=C1Br
InChI
InChI=1S/C12H17Br2N/c1-2-15(9-5-8-13)10-11-6-3-4-7-12(11)14/h3-4,6-7H,2,5,8-10H2,1H3
InChIKey
FXSZEXOGRDBJRC-UHFFFAOYSA-N
Compound name
3-bromo-N-[(2-bromophenyl)methyl]-N-ethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.97278 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.98006 155.3
[M+Na]+ 355.96200 164.1
[M-H]- 331.96550 162.3
[M+NH4]+ 351.00660 173.5
[M+K]+ 371.93594 148.5
[M+H-H2O]+ 315.97004 161.8
[M+HCOO]- 377.97098 171.9
[M+CH3COO]- 391.98663 213.9
[M+Na-2H]- 353.94745 161.0
[M]+ 332.97223 190.3
[M]- 332.97333 190.3
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.