CID 67251

5-isobenzofuransulfonic acid, 1,3-dihydro-1,3-dioxo-

Structural Information

Molecular Formula
C8H4O6S
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C(=O)OC2=O
InChI
InChI=1S/C8H4O6S/c9-7-5-2-1-4(15(11,12)13)3-6(5)8(10)14-7/h1-3H,(H,11,12,13)
InChIKey
VJDQIBUPTBGINF-UHFFFAOYSA-N
Compound name
1,3-dioxo-2-benzofuran-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

340
Patents

227.97285 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.980126 140.1
[M+Na]+ 250.962068 151.5
[M-H]- 226.965574 145.4
[M+NH4]+ 246.006673 159.9
[M+K]+ 266.936008 150.1
[M+H-H2O]+ 210.970110 136.7
[M+HCOO]- 272.971051 157.2
[M+CH3COO]- 286.986701 180.8
[M+Na-2H]- 248.947516 146.0
[M]+ 227.97230142 145.6
[M]- 227.97339858 145.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe