CID 92013662

Pyrogallol-2-o-sulfate

Structural Information

Molecular Formula
C6H6O6S
SMILES
C1=CC(=C(C(=C1)O)OS(=O)(=O)O)O
InChI
InChI=1S/C6H6O6S/c7-4-2-1-3-5(8)6(4)12-13(9,10)11/h1-3,7-8H,(H,9,10,11)
InChIKey
XADBYTWTQXSBAF-UHFFFAOYSA-N
Compound name
(2,6-dihydroxyphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

5
Patents

205.98851 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.99579 136.2
[M+Na]+ 228.97773 145.3
[M-H]- 204.98123 136.7
[M+NH4]+ 224.02233 153.5
[M+K]+ 244.95167 142.7
[M+H-H2O]+ 188.98577 131.5
[M+HCOO]- 250.98671 151.9
[M+CH3COO]- 265.00236 172.3
[M+Na-2H]- 226.96318 141.1
[M]+ 205.98796 139.0
[M]- 205.98906 139.0
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