CID 71749556

Isoferulic acid 3-sulfate

Structural Information

Molecular Formula
C10H10O7S
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2-6H,1H3,(H,11,12)(H,13,14,15)/b5-3+
InChIKey
DCMKMHVTKFJMAU-HWKANZROSA-N
Compound name
(E)-3-(4-methoxy-3-sulfooxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

274.0147 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.02198 157.3
[M+Na]+ 297.00392 166.0
[M+NH4]+ 292.04852 161.3
[M+K]+ 312.97786 162.1
[M-H]- 273.00742 154.3
[M+Na-2H]- 294.98937 159.2
[M]+ 274.01415 157.6
[M]- 274.01525 157.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.