CID 4620361

55771-10-3

Structural Information

Molecular Formula
C19H20O4
SMILES
C1CC(=O)C(C(=O)C1)C(C2C(=O)CCCC2=O)C3=CC=CC=C3
InChI
InChI=1S/C19H20O4/c20-13-8-4-9-14(21)18(13)17(12-6-2-1-3-7-12)19-15(22)10-5-11-16(19)23/h1-3,6-7,17-19H,4-5,8-11H2
InChIKey
ALBGPVUTOJODLZ-UHFFFAOYSA-N
Compound name
2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

312.13617 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 172.9
[M+Na]+ 335.12539 184.6
[M+NH4]+ 330.16999 180.1
[M+K]+ 351.09933 177.9
[M-H]- 311.12889 177.6
[M+Na-2H]- 333.11084 178.8
[M]+ 312.13562 175.6
[M]- 312.13672 175.6
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