CID 6857945

(3-(o-bromobenzyl)-2-butenyl)diethyl(hexyloxycarbonylmethyl)ammonium chloride

Structural Information

Molecular Formula
C23H37BrNO2
SMILES
CCCCCCOC(=O)C[N+](CC)(CC)C/C=C(/C)\CC1=CC=CC=C1Br
InChI
InChI=1S/C23H37BrNO2/c1-5-8-9-12-17-27-23(26)19-25(6-2,7-3)16-15-20(4)18-21-13-10-11-14-22(21)24/h10-11,13-15H,5-9,12,16-19H2,1-4H3/q+1/b20-15-
InChIKey
WBMLTJLINIBELW-HKWRFOASSA-N
Compound name
[(Z)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-hexoxy-2-oxoethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.20078 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.20806 208.0
[M+Na]+ 461.19000 213.5
[M-H]- 437.19350 213.6
[M+NH4]+ 456.23460 221.9
[M+K]+ 477.16394 195.6
[M+H-H2O]+ 421.19804 207.8
[M+HCOO]- 483.19898 224.6
[M+CH3COO]- 497.21463 225.2
[M+Na-2H]- 459.17545 210.0
[M]+ 438.20023 230.5
[M]- 438.20133 230.5
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.