CID 24181

Calcium guaiacol sulfonate

Structural Information

Molecular Formula
C7H8O5S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)O
InChI
InChI=1S/C7H8O5S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChIKey
PFXZMBNHLUZPPW-UHFFFAOYSA-N
Compound name
3-hydroxy-4-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

204.00925 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.016526 137.3
[M+Na]+ 226.998468 146.7
[M-H]- 203.001974 139.2
[M+NH4]+ 222.043073 155.6
[M+K]+ 242.972408 144.2
[M+H-H2O]+ 187.006510 132.5
[M+HCOO]- 249.007451 154.0
[M+CH3COO]- 263.023101 175.4
[M+Na-2H]- 224.983916 142.0
[M]+ 204.00870142 140.9
[M]- 204.00979858 140.9
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

patents stripe