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

246
Patents

227.97285 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98013 140.1
[M+Na]+ 250.96207 151.5
[M-H]- 226.96557 145.4
[M+NH4]+ 246.00667 159.9
[M+K]+ 266.93601 150.1
[M+H-H2O]+ 210.97011 136.7
[M+HCOO]- 272.97105 157.2
[M+CH3COO]- 286.98670 180.8
[M+Na-2H]- 248.94752 146.0
[M]+ 227.97230 145.6
[M]- 227.97340 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