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
1
Annotation Hits

1
References

57
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

literature stripe

Patent stripe

patents stripe