CID 38557

O-bromo-n-(4-chloropentyl)-n-ethylbenzylamine oxalate

Structural Information

Molecular Formula
C14H21BrClN
SMILES
CCN(CCCC(C)Cl)CC1=CC=CC=C1Br
InChI
InChI=1S/C14H21BrClN/c1-3-17(10-6-7-12(2)16)11-13-8-4-5-9-14(13)15/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKey
UUDUVNNBKJYXOQ-UHFFFAOYSA-N
Compound name
N-[(2-bromophenyl)methyl]-4-chloro-N-ethylpentan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0546 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06188 168.0
[M+Na]+ 340.04382 177.5
[M-H]- 316.04732 174.6
[M+NH4]+ 335.08842 187.6
[M+K]+ 356.01776 164.6
[M+H-H2O]+ 300.05186 167.3
[M+HCOO]- 362.05280 184.4
[M+CH3COO]- 376.06845 209.1
[M+Na-2H]- 338.02927 171.5
[M]+ 317.05405 190.2
[M]- 317.05515 190.2
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.