CID 5275544

7-hydroxy-3,6,9-trimethyl-5,6-dihydro-4h-phenalene-1,2-dione

Structural Information

Molecular Formula
C16H16O3
SMILES
CC1CCC2=C(C(=O)C(=O)C3=C2C1=C(C=C3C)O)C
InChI
InChI=1S/C16H16O3/c1-7-4-5-10-9(3)15(18)16(19)13-8(2)6-11(17)12(7)14(10)13/h6-7,17H,4-5H2,1-3H3
InChIKey
CVMGHDCHABTICD-UHFFFAOYSA-N
Compound name
7-hydroxy-3,6,9-trimethyl-5,6-dihydro-4H-phenalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.10995 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.117226 155.5
[M+Na]+ 279.099168 165.8
[M-H]- 255.102674 159.8
[M+NH4]+ 274.143773 175.3
[M+K]+ 295.073108 161.5
[M+H-H2O]+ 239.107210 149.9
[M+HCOO]- 301.108151 172.3
[M+CH3COO]- 315.123801 200.5
[M+Na-2H]- 277.084616 158.7
[M]+ 256.10940142 156.8
[M]- 256.11049858 156.8
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

No patent data available for this compound.