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]+ 263.12778 153.7
[M+Na]+ 285.10972 163.3
[M-H]- 261.11322 157.6
[M+NH4]+ 280.15432 173.8
[M+K]+ 301.08366 160.5
[M+H-H2O]+ 245.11776 149.5
[M+HCOO]- 307.11870 170.5
[M+CH3COO]- 321.13435 199.1
[M+Na-2H]- 283.09517 155.2
[M]+ 262.11995 154.3
[M]- 262.12105 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.