CID 440728

Indole-5,6-quinone

Structural Information

Molecular Formula
C8H5NO2
SMILES
C1=CNC2=CC(=O)C(=O)C=C21
InChI
InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H
InChIKey
IGGVVGHJSQSLFO-UHFFFAOYSA-N
Compound name
1H-indole-5,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

1423
Patents

147.03203 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 124.2
[M+Na]+ 170.02125 135.5
[M-H]- 146.02475 127.1
[M+NH4]+ 165.06585 146.8
[M+K]+ 185.99519 132.0
[M+H-H2O]+ 130.02929 119.0
[M+HCOO]- 192.03023 147.9
[M+CH3COO]- 206.04588 170.3
[M+Na-2H]- 168.00670 131.9
[M]+ 147.03148 124.3
[M]- 147.03258 124.3
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

patents stripe