CID 101146

2,5-bis(4-methylphenoxy)cyclohexane-1,4-dione

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]+ 325.143446 174.8
[M+Na]+ 347.125388 181.8
[M-H]- 323.128894 184.5
[M+NH4]+ 342.169993 188.7
[M+K]+ 363.099328 178.0
[M+H-H2O]+ 307.133430 165.7
[M+HCOO]- 369.134371 195.2
[M+CH3COO]- 383.150021 209.6
[M+Na-2H]- 345.110836 175.6
[M]+ 324.13562142 175.2
[M]- 324.13671858 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.