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]+ 317.08083 170.3
[M+Na]+ 339.06277 177.4
[M-H]- 315.06627 180.1
[M+NH4]+ 334.10737 183.6
[M+K]+ 355.03671 173.0
[M+H-H2O]+ 299.07081 161.2
[M+HCOO]- 361.07175 191.9
[M+CH3COO]- 375.08740 206.8
[M+Na-2H]- 337.04822 172.1
[M]+ 316.07300 170.0
[M]- 316.07410 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.