CID 238065

Pyrophthalone

Structural Information

Molecular Formula
C14H9NO2
SMILES
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=CC=N3
InChI
InChI=1S/C14H9NO2/c16-13-9-5-1-2-6-10(9)14(17)12(13)11-7-3-4-8-15-11/h1-8,12H
InChIKey
CFFKWZMLWPANQE-UHFFFAOYSA-N
Compound name
2-pyridin-2-ylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

40
Patents

223.06332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07060 146.4
[M+Na]+ 246.05254 156.7
[M-H]- 222.05604 153.5
[M+NH4]+ 241.09714 166.2
[M+K]+ 262.02648 152.1
[M+H-H2O]+ 206.06058 139.1
[M+HCOO]- 268.06152 169.5
[M+CH3COO]- 282.07717 160.3
[M+Na-2H]- 244.03799 151.7
[M]+ 223.06277 146.8
[M]- 223.06387 146.8
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