CID 3008276

5-benzyl-6-butyl-4-isopropyl-cyclohex-4-ene-1,3-dione

Structural Information

Molecular Formula
C20H26O2
SMILES
CCCCC1C(=O)CC(=O)C(=C1CC2=CC=CC=C2)C(C)C
InChI
InChI=1S/C20H26O2/c1-4-5-11-16-17(12-15-9-7-6-8-10-15)20(14(2)3)19(22)13-18(16)21/h6-10,14,16H,4-5,11-13H2,1-3H3
InChIKey
ICYPTWCJFYUMBX-UHFFFAOYSA-N
Compound name
5-benzyl-6-butyl-4-propan-2-ylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.19327 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.20055 172.2
[M+Na]+ 321.18249 178.2
[M-H]- 297.18599 178.4
[M+NH4]+ 316.22709 187.8
[M+K]+ 337.15643 173.8
[M+H-H2O]+ 281.19053 164.7
[M+HCOO]- 343.19147 191.5
[M+CH3COO]- 357.20712 208.6
[M+Na-2H]- 319.16794 171.2
[M]+ 298.19272 173.0
[M]- 298.19382 173.0
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.