CID 10588360

Chembl3921848

Structural Information

Molecular Formula
C15H14O5
SMILES
CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)OC)O)CC(=O)C
InChI
InChI=1S/C15H14O5/c1-7(16)4-10-8(2)14(18)13-11(15(10)19)5-9(20-3)6-12(13)17/h5-6,17H,4H2,1-3H3
InChIKey
SHHLGBQVKGROGV-UHFFFAOYSA-N
Compound name
5-hydroxy-7-methoxy-3-methyl-2-(2-oxopropyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

274.08414 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 155.7
[M+Na]+ 297.07336 166.1
[M-H]- 273.07686 160.0
[M+NH4]+ 292.11796 173.2
[M+K]+ 313.04730 163.3
[M+H-H2O]+ 257.08140 150.1
[M+HCOO]- 319.08234 175.7
[M+CH3COO]- 333.09799 201.0
[M+Na-2H]- 295.05881 157.7
[M]+ 274.08359 160.2
[M]- 274.08469 160.2
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.