CID 3064898

105996-44-9

Structural Information

Molecular Formula
C22H27BrNO3
SMILES
C[N+](C)(CC(COC1=CC=CC=C1CC=C)O)CC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C22H27BrNO3/c1-4-7-18-8-5-6-9-22(18)27-16-20(25)14-24(2,3)15-21(26)17-10-12-19(23)13-11-17/h4-6,8-13,20,25H,1,7,14-16H2,2-3H3/q+1
InChIKey
OHTUUSRQIDQFNH-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl]-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.11743 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.12471 200.3
[M+Na]+ 455.10665 206.7
[M-H]- 431.11015 208.3
[M+NH4]+ 450.15125 213.0
[M+K]+ 471.08059 189.1
[M+H-H2O]+ 415.11469 200.0
[M+HCOO]- 477.11563 217.0
[M+CH3COO]- 491.13128 220.1
[M+Na-2H]- 453.09210 204.1
[M]+ 432.11688 220.0
[M]- 432.11798 220.0
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.