CID 20822599

Vanillin 4-sulfate

Structural Information

Molecular Formula
C8H8O6S
SMILES
COC1=C(C=CC(=C1)C=O)OS(=O)(=O)O
InChI
InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)
InChIKey
OUIKMDRGUNIXSP-UHFFFAOYSA-N
Compound name
(4-formyl-2-methoxyphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

1575
Patents

232.00417 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01145 143.1
[M+Na]+ 254.99339 152.6
[M-H]- 230.99689 146.3
[M+NH4]+ 250.03799 160.8
[M+K]+ 270.96733 150.8
[M+H-H2O]+ 215.00143 137.7
[M+HCOO]- 277.00237 161.4
[M+CH3COO]- 291.01802 182.2
[M+Na-2H]- 252.97884 148.1
[M]+ 232.00362 149.7
[M]- 232.00472 149.7
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