CID 91682

63250-25-9

Structural Information

Molecular Formula
C18H18O2
SMILES
CC(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18O2/c1-13(2)14-8-10-16(11-9-14)18(20)12-17(19)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3
InChIKey
LALVCWMSKLEQMK-UHFFFAOYSA-N
Compound name
1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

16460
Patents

266.13068 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13796 162.3
[M+Na]+ 289.11990 167.7
[M-H]- 265.12340 168.6
[M+NH4]+ 284.16450 178.2
[M+K]+ 305.09384 164.4
[M+H-H2O]+ 249.12794 154.6
[M+HCOO]- 311.12888 183.1
[M+CH3COO]- 325.14453 200.1
[M+Na-2H]- 287.10535 163.9
[M]+ 266.13013 162.8
[M]- 266.13123 162.8
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.