CID 161220

Quinol sulfate

Structural Information

Molecular Formula
C6H6O5S
SMILES
C1=CC(=CC=C1O)OS(=O)(=O)O
InChI
InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)
InChIKey
FPXPQMOQWJZYBL-UHFFFAOYSA-N
Compound name
(4-hydroxyphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1871
Patents

189.99359 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.000866 133.5
[M+Na]+ 212.982808 142.6
[M-H]- 188.986314 135.3
[M+NH4]+ 208.027413 152.1
[M+K]+ 228.956748 140.2
[M+H-H2O]+ 172.990850 128.7
[M+HCOO]- 234.991791 150.6
[M+CH3COO]- 249.007441 171.2
[M+Na-2H]- 210.968256 139.3
[M]+ 189.99304142 136.3
[M]- 189.99413858 136.3
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