CID 94727

5333-03-9

Structural Information

Molecular Formula
C20H16O4
SMILES
COC1=CC=C(C=C1)C2=CC(=O)C(=CC2=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H16O4/c1-23-15-7-3-13(4-8-15)17-11-20(22)18(12-19(17)21)14-5-9-16(24-2)10-6-14/h3-12H,1-2H3
InChIKey
JZJYUHYPMJANNP-UHFFFAOYSA-N
Compound name
2,5-bis(4-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.10486 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11214 172.8
[M+Na]+ 343.09408 181.8
[M-H]- 319.09758 183.3
[M+NH4]+ 338.13868 187.0
[M+K]+ 359.06802 177.7
[M+H-H2O]+ 303.10212 163.5
[M+HCOO]- 365.10306 196.1
[M+CH3COO]- 379.11871 208.9
[M+Na-2H]- 341.07953 175.5
[M]+ 320.10431 176.0
[M]- 320.10541 176.0
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

No patent data available for this compound.