CID 6305574

Ferulic acid 4-o-sulfate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

67
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 154.1
[M+Na]+ 297.00392 161.9
[M-H]- 273.00742 155.4
[M+NH4]+ 292.04852 169.1
[M+K]+ 312.97786 159.3
[M+H-H2O]+ 257.01196 148.4
[M+HCOO]- 319.01290 169.5
[M+CH3COO]- 333.02855 187.5
[M+Na-2H]- 294.98937 156.8
[M]+ 274.01415 159.5
[M]- 274.01525 159.5
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

patents stripe