CID 38565

Benzylamine, o-bromo-n-(6-chlorohexyl)-n-ethyl-, oxalate

Structural Information

Molecular Formula
C15H23BrClN
SMILES
CCN(CCCCCCCl)CC1=CC=CC=C1Br
InChI
InChI=1S/C15H23BrClN/c1-2-18(12-8-4-3-7-11-17)13-14-9-5-6-10-15(14)16/h5-6,9-10H,2-4,7-8,11-13H2,1H3
InChIKey
QICHRYHCPRDRQF-UHFFFAOYSA-N
Compound name
N-[(2-bromophenyl)methyl]-6-chloro-N-ethylhexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.07025 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.07753 172.2
[M+Na]+ 354.05947 181.5
[M-H]- 330.06297 178.5
[M+NH4]+ 349.10407 191.3
[M+K]+ 370.03341 167.9
[M+H-H2O]+ 314.06751 171.2
[M+HCOO]- 376.06845 189.2
[M+CH3COO]- 390.08410 211.1
[M+Na-2H]- 352.04492 176.3
[M]+ 331.06970 195.2
[M]- 331.07080 195.2
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.