CID 3083879

Pyrocatechol sulfate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1147
Patents

189.99359 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.00087 133.5
[M+Na]+ 212.98281 142.6
[M-H]- 188.98631 135.3
[M+NH4]+ 208.02741 152.1
[M+K]+ 228.95675 140.2
[M+H-H2O]+ 172.99085 128.7
[M+HCOO]- 234.99179 150.6
[M+CH3COO]- 249.00744 171.2
[M+Na-2H]- 210.96826 139.3
[M]+ 189.99304 136.3
[M]- 189.99414 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