CID 70055

844-51-9

Structural Information

Molecular Formula
C18H12O2
SMILES
C1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)C3=CC=CC=C3
InChI
InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H
InChIKey
QYXHDJJYVDLECA-UHFFFAOYSA-N
Compound name
2,5-diphenylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

4286
Patents

260.08374 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09102 157.6
[M+Na]+ 283.07296 166.0
[M-H]- 259.07646 167.7
[M+NH4]+ 278.11756 173.8
[M+K]+ 299.04690 160.8
[M+H-H2O]+ 243.08100 149.0
[M+HCOO]- 305.08194 181.3
[M+CH3COO]- 319.09759 170.4
[M+Na-2H]- 281.05841 162.7
[M]+ 260.08319 156.4
[M]- 260.08429 156.4
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