CID 66787

96-77-5

Structural Information

Molecular Formula
C6H6O7S2
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C6H6O7S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3,7H,(H,8,9,10)(H,11,12,13)
InChIKey
JXBUOZMYKQDZFY-UHFFFAOYSA-N
Compound name
4-hydroxybenzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1045
Patents

253.95549 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.96277 147.9
[M+Na]+ 276.94471 156.4
[M-H]- 252.94821 147.6
[M+NH4]+ 271.98931 162.7
[M+K]+ 292.91865 151.9
[M+H-H2O]+ 236.95275 143.0
[M+HCOO]- 298.95369 156.7
[M+CH3COO]- 312.96934 178.6
[M+Na-2H]- 274.93016 152.4
[M]+ 253.95494 150.5
[M]- 253.95604 150.5
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