CID 4760

Phenindione

Structural Information

Molecular Formula
C15H10O2
SMILES
C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H
InChIKey
NFBAXHOPROOJAW-UHFFFAOYSA-N
Compound name
2-phenylindene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

963
References

12646
Patents

222.06808 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.075356 146.3
[M+Na]+ 245.057298 156.2
[M-H]- 221.060804 154.7
[M+NH4]+ 240.101903 167.6
[M+K]+ 261.031238 151.5
[M+H-H2O]+ 205.065340 140.0
[M+HCOO]- 267.066281 170.4
[M+CH3COO]- 281.081931 160.5
[M+Na-2H]- 243.042746 151.2
[M]+ 222.06753142 146.5
[M]- 222.06862858 146.5
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