CID 344174

5,6-quinolinedione

Structural Information

Molecular Formula
C9H5NO2
SMILES
C1=CC2=C(C=CC(=O)C2=O)N=C1
InChI
InChI=1S/C9H5NO2/c11-8-4-3-7-6(9(8)12)2-1-5-10-7/h1-5H
InChIKey
YLSMOFSAPNMDOC-UHFFFAOYSA-N
Compound name
quinoline-5,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

159.03203 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.03931 127.1
[M+Na]+ 182.02125 137.4
[M-H]- 158.02475 130.9
[M+NH4]+ 177.06585 147.9
[M+K]+ 197.99519 134.7
[M+H-H2O]+ 142.02929 120.9
[M+HCOO]- 204.03023 149.8
[M+CH3COO]- 218.04588 176.3
[M+Na-2H]- 180.00670 136.4
[M]+ 159.03148 127.2
[M]- 159.03258 127.2
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