CID 12742405

Orientalone

Structural Information

Molecular Formula
C14H12O5
SMILES
CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C(=CC2=O)OC
InChI
InChI=1S/C14H12O5/c1-6-4-8-9(16)5-10(19-3)13(17)12(8)14(18)11(6)7(2)15/h4-5,18H,1-3H3
InChIKey
RRQIDDGRIQVTGM-UHFFFAOYSA-N
Compound name
7-acetyl-8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

260.06848 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.075756 150.9
[M+Na]+ 283.057698 161.8
[M-H]- 259.061204 155.5
[M+NH4]+ 278.102303 169.0
[M+K]+ 299.031638 159.3
[M+H-H2O]+ 243.065740 145.5
[M+HCOO]- 305.066681 171.2
[M+CH3COO]- 319.082331 198.0
[M+Na-2H]- 281.043146 153.5
[M]+ 260.06793142 155.1
[M]- 260.06902858 155.1
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

patents stripe