CID 81749

80789-74-8

Structural Information

Molecular Formula
C8H5NO5S
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C(=O)C(=O)N2
InChI
InChI=1S/C8H5NO5S/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11/h1-3H,(H,9,10,11)(H,12,13,14)
InChIKey
UBHYCFBVIXOJJO-UHFFFAOYSA-N
Compound name
2,3-dioxo-1H-indole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

494
Patents

226.98885 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.99613 143.6
[M+Na]+ 249.97807 154.6
[M-H]- 225.98157 145.3
[M+NH4]+ 245.02267 162.6
[M+K]+ 265.95201 150.7
[M+H-H2O]+ 209.98611 139.5
[M+HCOO]- 271.98705 158.4
[M+CH3COO]- 286.00270 178.7
[M+Na-2H]- 247.96352 147.6
[M]+ 226.98830 145.7
[M]- 226.98940 145.7
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