CID 29981063

Homovanillic acid sulfate

Structural Information

Molecular Formula
C9H10O7S
SMILES
COC1=C(C=CC(=C1)CC(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)
InChIKey
IACOAKYXFIWAQN-UHFFFAOYSA-N
Compound name
2-(3-methoxy-4-sulfooxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

56
Patents

262.0147 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.02198 150.4
[M+Na]+ 285.00392 158.3
[M-H]- 261.00742 151.8
[M+NH4]+ 280.04852 165.9
[M+K]+ 300.97786 156.6
[M+H-H2O]+ 245.01196 144.8
[M+HCOO]- 307.01290 166.0
[M+CH3COO]- 321.02855 186.0
[M+Na-2H]- 282.98937 153.6
[M]+ 262.01415 156.2
[M]- 262.01525 156.2
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.