CID 6857946

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

Structural Information

Molecular Formula
C24H39BrNO2
SMILES
CCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(/C)\CC1=CC=CC=C1Br
InChI
InChI=1S/C24H39BrNO2/c1-5-8-9-10-13-18-28-24(27)20-26(6-2,7-3)17-16-21(4)19-22-14-11-12-15-23(22)25/h11-12,14-16H,5-10,13,17-20H2,1-4H3/q+1/b21-16-
InChIKey
DSYPPXUTWVWWLS-PGMHBOJBSA-N
Compound name
[(Z)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.21643 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.22371 212.6
[M+Na]+ 475.20565 217.7
[M-H]- 451.20915 218.0
[M+NH4]+ 470.25025 226.0
[M+K]+ 491.17959 199.5
[M+H-H2O]+ 435.21369 212.2
[M+HCOO]- 497.21463 228.8
[M+CH3COO]- 511.23028 227.9
[M+Na-2H]- 473.19110 214.1
[M]+ 452.21588 235.5
[M]- 452.21698 235.5
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.