CID 101146

64011-60-5

Structural Information

Molecular Formula
C20H20O4
SMILES
CC1=CC=C(C=C1)OC2CC(=O)C(CC2=O)OC3=CC=C(C=C3)C
InChI
InChI=1S/C20H20O4/c1-13-3-7-15(8-4-13)23-19-11-18(22)20(12-17(19)21)24-16-9-5-14(2)6-10-16/h3-10,19-20H,11-12H2,1-2H3
InChIKey
TUQHFOIYOQNQOA-UHFFFAOYSA-N
Compound name
2,5-bis(4-methylphenoxy)cyclohexane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.13617 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14345 174.8
[M+Na]+ 347.12539 181.8
[M-H]- 323.12889 184.5
[M+NH4]+ 342.16999 188.7
[M+K]+ 363.09933 178.0
[M+H-H2O]+ 307.13343 165.7
[M+HCOO]- 369.13437 195.2
[M+CH3COO]- 383.15002 209.6
[M+Na-2H]- 345.11084 175.6
[M]+ 324.13562 175.2
[M]- 324.13672 175.2
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.