CID 5275546

5-hydroxy-5-isopropyl-3,8-dimethyl-7,8-dihydronaphthalene-1,2,6-trione

Structural Information

Molecular Formula
C15H18O4
SMILES
CC1CC(=O)C(C2=C1C(=O)C(=O)C(=C2)C)(C(C)C)O
InChI
InChI=1S/C15H18O4/c1-7(2)15(19)10-5-9(4)13(17)14(18)12(10)8(3)6-11(15)16/h5,7-8,19H,6H2,1-4H3
InChIKey
DUXDMFCFEMJGKL-UHFFFAOYSA-N
Compound name
5-hydroxy-3,8-dimethyl-5-propan-2-yl-7,8-dihydronaphthalene-1,2,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.1205 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.127776 153.7
[M+Na]+ 285.109718 163.3
[M-H]- 261.113224 157.6
[M+NH4]+ 280.154323 173.8
[M+K]+ 301.083658 160.5
[M+H-H2O]+ 245.117760 149.5
[M+HCOO]- 307.118701 170.5
[M+CH3COO]- 321.134351 199.1
[M+Na-2H]- 283.095166 155.2
[M]+ 262.11995142 154.3
[M]- 262.12104858 154.3
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

No patent data available for this compound.