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

365
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 146.5
[M+Na]+ 254.99339 157.0
[M+NH4]+ 250.03799 152.3
[M+K]+ 270.96733 152.0
[M-H]- 230.99689 145.2
[M+Na-2H]- 252.97884 150.3
[M]+ 232.00362 147.9
[M]- 232.00472 147.9
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

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