CID 91682

Eusolex 8021

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

15882
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

literature stripe

Patent stripe

patents stripe