CID 5919485

Nsc690392

Structural Information

Molecular Formula
C24H25BrO9
SMILES
CC(=O)OC(C1=CC2=C(C=C1)OCO2)C(COC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)Br
InChI
InChI=1S/C24H25BrO9/c1-14(26)34-23(16-6-7-18-19(11-16)33-13-32-18)17(25)12-31-22(27)8-5-15-9-20(28-2)24(30-4)21(10-15)29-3/h5-11,17,23H,12-13H2,1-4H3/b8-5+
InChIKey
WFDBRRZWCTWBOE-VMPITWQZSA-N
Compound name
[3-acetyloxy-3-(1,3-benzodioxol-5-yl)-2-bromopropyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.0682 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.07548 219.8
[M+Na]+ 559.05742 226.2
[M-H]- 535.06092 229.9
[M+NH4]+ 554.10202 228.6
[M+K]+ 575.03136 220.7
[M+H-H2O]+ 519.06546 217.6
[M+HCOO]- 581.06640 233.4
[M+CH3COO]- 595.08205 239.5
[M+Na-2H]- 557.04287 217.8
[M]+ 536.06765 248.4
[M]- 536.06875 248.4
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.