CID 382946

Vanillic acid 4-sulfate

Structural Information

Molecular Formula
C8H8O7S
SMILES
COC1=C(C=CC(=C1)C(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
InChIKey
TXRKUXPAEPOCIX-UHFFFAOYSA-N
Compound name
3-methoxy-4-sulfooxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

55
Patents

247.99907 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.00635 145.9
[M+Na]+ 270.98829 154.3
[M-H]- 246.99179 147.5
[M+NH4]+ 266.03289 162.0
[M+K]+ 286.96223 152.8
[M+H-H2O]+ 230.99633 140.5
[M+HCOO]- 292.99727 161.8
[M+CH3COO]- 307.01292 183.0
[M+Na-2H]- 268.97374 149.6
[M]+ 247.99852 151.4
[M]- 247.99962 151.4
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.