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

1
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

patents stripe