CID 124202083

3-hydroxy-3-(3-hydroxyphenyl)propanoic acid-o-sulphate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 151.4
[M+Na]+ 285.00392 157.8
[M-H]- 261.00742 151.1
[M+NH4]+ 280.04852 165.8
[M+K]+ 300.97786 155.7
[M+H-H2O]+ 245.01196 145.9
[M+HCOO]- 307.01290 164.5
[M+CH3COO]- 321.02855 182.7
[M+Na-2H]- 282.98937 153.7
[M]+ 262.01415 154.3
[M]- 262.01525 154.3
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.