CID 502617

2,5-dibenzoyl-1,4-benzoquinone

Structural Information

Molecular Formula
C20H12O4
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=O)C(=CC2=O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H12O4/c21-17-12-16(20(24)14-9-5-2-6-10-14)18(22)11-15(17)19(23)13-7-3-1-4-8-13/h1-12H
InChIKey
OPZHEBPPVBIZCV-UHFFFAOYSA-N
Compound name
2,5-dibenzoylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

316.07355 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.080826 170.3
[M+Na]+ 339.062768 177.4
[M-H]- 315.066274 180.1
[M+NH4]+ 334.107373 183.6
[M+K]+ 355.036708 173.0
[M+H-H2O]+ 299.070810 161.2
[M+HCOO]- 361.071751 191.9
[M+CH3COO]- 375.087401 206.8
[M+Na-2H]- 337.048216 172.1
[M]+ 316.07300142 170.0
[M]- 316.07409858 170.0
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