CID 487116

Chembl316781

Structural Information

Molecular Formula
C18H16O5
SMILES
CC1(CC(=O)C(C(=O)C1)C2=C(C3=CC=CC=C3C(=O)C2=O)O)C
InChI
InChI=1S/C18H16O5/c1-18(2)7-11(19)13(12(20)8-18)14-15(21)9-5-3-4-6-10(9)16(22)17(14)23/h3-6,13,21H,7-8H2,1-2H3
InChIKey
UVGXHYGFDRHCNC-UHFFFAOYSA-N
Compound name
3-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.09976 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 166.2
[M+Na]+ 335.08898 176.0
[M-H]- 311.09248 173.2
[M+NH4]+ 330.13358 183.7
[M+K]+ 351.06292 171.9
[M+H-H2O]+ 295.09702 159.8
[M+HCOO]- 357.09796 183.3
[M+CH3COO]- 371.11361 206.5
[M+Na-2H]- 333.07443 168.0
[M]+ 312.09921 165.6
[M]- 312.10031 165.6
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.