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]+ 263.02198 150.8
[M+Na]+ 285.00392 158.3
[M-H]- 261.00742 150.8
[M+NH4]+ 280.04852 165.5
[M+K]+ 300.97786 155.6
[M+H-H2O]+ 245.01196 145.4
[M+HCOO]- 307.01290 164.9
[M+CH3COO]- 321.02855 183.7
[M+Na-2H]- 282.98937 153.6
[M]+ 262.01415 154.8
[M]- 262.01525 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.