CID 49844181

Dihydrocaffeic acid 3-sulfate

Structural Information

Molecular Formula
C9H10O7S
SMILES
C1=CC(=C(C=C1CCC(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)
InChIKey
MIMULQQHBAZGER-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-3-sulfooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

262.0147 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.021976 150.8
[M+Na]+ 285.003918 158.3
[M-H]- 261.007424 150.8
[M+NH4]+ 280.048523 165.5
[M+K]+ 300.977858 155.6
[M+H-H2O]+ 245.011960 145.4
[M+HCOO]- 307.012901 164.9
[M+CH3COO]- 321.028551 183.7
[M+Na-2H]- 282.989366 153.6
[M]+ 262.01415142 154.8
[M]- 262.01524858 154.8
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