CID 5387181

Quinocetone

Structural Information

Molecular Formula
C18H14N2O3
SMILES
CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C18H14N2O3/c1-13-18(17(21)12-11-14-7-3-2-4-8-14)20(23)16-10-6-5-9-15(16)19(13)22/h2-12H,1H3/b12-11+
InChIKey
IOKWXGMNRWVQHX-VAWYXSNFSA-N
Compound name
(E)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

48
References

286
Patents

306.10043 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10771 171.4
[M+Na]+ 329.08965 180.2
[M-H]- 305.09315 175.5
[M+NH4]+ 324.13425 183.3
[M+K]+ 345.06359 169.3
[M+H-H2O]+ 289.09769 166.4
[M+HCOO]- 351.09863 190.3
[M+CH3COO]- 365.11428 195.6
[M+Na-2H]- 327.07510 178.0
[M]+ 306.09988 170.4
[M]- 306.10098 170.4
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