CID 6444942

Benzenesulfonic acid, 2,4-dimethoxy-5-(4-hydroxy-3-sulfocinnamoyl)-, disodium salt

Structural Information

Molecular Formula
C17H16O10S2
SMILES
COC1=CC(=C(C=C1C(=O)/C=C/C2=CC(=C(C=C2)O)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C17H16O10S2/c1-26-14-9-15(27-2)17(29(23,24)25)8-11(14)12(18)5-3-10-4-6-13(19)16(7-10)28(20,21)22/h3-9,19H,1-2H3,(H,20,21,22)(H,23,24,25)/b5-3+
InChIKey
FVPJPRCRSYPYPR-HWKANZROSA-N
Compound name
5-[(E)-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]-2,4-dimethoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.0185 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.02578 197.3
[M+Na]+ 467.00772 205.0
[M+NH4]+ 462.05232 198.6
[M+K]+ 482.98166 200.9
[M-H]- 443.01122 194.1
[M+Na-2H]- 464.99317 198.8
[M]+ 444.01795 197.9
[M]- 444.01905 197.9
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.