CID 109351

68413-92-3

Structural Information

Molecular Formula
C9H12O6S
SMILES
COC1=C(C=C(C=C1)C(O)S(=O)(=O)O)OC
InChI
InChI=1S/C9H12O6S/c1-14-7-4-3-6(5-8(7)15-2)9(10)16(11,12)13/h3-5,9-10H,1-2H3,(H,11,12,13)
InChIKey
TZBFUCUFIRPVOS-UHFFFAOYSA-N
Compound name
(3,4-dimethoxyphenyl)-hydroxymethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

248.03546 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04274 148.7
[M+Na]+ 271.02468 156.7
[M-H]- 247.02818 150.2
[M+NH4]+ 266.06928 165.1
[M+K]+ 286.99862 154.9
[M+H-H2O]+ 231.03272 143.3
[M+HCOO]- 293.03366 164.0
[M+CH3COO]- 307.04931 184.6
[M+Na-2H]- 269.01013 151.7
[M]+ 248.03491 153.9
[M]- 248.03601 153.9
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.