CID 17796835

Indole-5,6-quinone-2-carboxylate

Structural Information

Molecular Formula
C9H5NO4
SMILES
C1=C2C=C(NC2=CC(=O)C1=O)C(=O)O
InChI
InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)
InChIKey
FXURFKFOPCZEKG-UHFFFAOYSA-N
Compound name
5,6-dioxo-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

175
Patents

191.02185 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.029126 134.1
[M+Na]+ 214.011068 145.0
[M-H]- 190.014574 135.9
[M+NH4]+ 209.055673 154.1
[M+K]+ 229.985008 141.5
[M+H-H2O]+ 174.019110 129.0
[M+HCOO]- 236.020051 155.3
[M+CH3COO]- 250.035701 176.5
[M+Na-2H]- 211.996516 138.9
[M]+ 191.02130142 134.6
[M]- 191.02239858 134.6
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