CID 16413842

331461-46-2

Structural Information

Molecular Formula
C23H19BrO6S
SMILES
COC1=CC(=C(C=C1)/C=C\C(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)Br)OC
InChI
InChI=1S/C23H19BrO6S/c1-28-20-11-5-17(23(15-20)29-2)6-14-22(25)16-3-9-19(10-4-16)30-31(26,27)21-12-7-18(24)8-13-21/h3-15H,1-2H3/b14-6-
InChIKey
CMPOBVPVQRQYEO-NSIKDUERSA-N
Compound name
[4-[(Z)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-bromobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.00858 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.01586 200.0
[M+Na]+ 524.99780 209.8
[M-H]- 501.00130 211.8
[M+NH4]+ 520.04240 210.8
[M+K]+ 540.97174 198.1
[M+H-H2O]+ 485.00584 197.2
[M+HCOO]- 547.00678 214.6
[M+CH3COO]- 561.02243 230.1
[M+Na-2H]- 522.98325 202.6
[M]+ 502.00803 225.5
[M]- 502.00913 225.5
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.