CID 508032

5-hydroxy-6-sulfooxy-indole-1-sulfonic acid

Structural Information

Molecular Formula
C8H7NO8S2
SMILES
C1=CN(C2=CC(=C(C=C21)O)OS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C8H7NO8S2/c10-7-3-5-1-2-9(18(11,12)13)6(5)4-8(7)17-19(14,15)16/h1-4,10H,(H,11,12,13)(H,14,15,16)
InChIKey
ZMFZHVRPJLETKJ-UHFFFAOYSA-N
Compound name
5-hydroxy-6-sulfooxyindole-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.9613 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.96858 162.0
[M+Na]+ 331.95052 172.7
[M-H]- 307.95402 162.2
[M+NH4]+ 326.99512 176.6
[M+K]+ 347.92446 168.7
[M+H-H2O]+ 291.95856 158.1
[M+HCOO]- 353.95950 171.5
[M+CH3COO]- 367.97515 188.3
[M+Na-2H]- 329.93597 168.1
[M]+ 308.96075 169.3
[M]- 308.96185 169.3
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

No patent data available for this compound.