CID 492462

7-acetyl-2,8-dihydroxy-6-methyl-1 ,4-naphthoquinone

Structural Information

Molecular Formula
C13H10O5
SMILES
CC1=CC2=C(C(=C1C(=O)C)O)C(=O)C(=O)C=C2O
InChI
InChI=1S/C13H10O5/c1-5-3-7-8(15)4-9(16)12(17)11(7)13(18)10(5)6(2)14/h3-4,15,18H,1-2H3
InChIKey
DZTPJTCCIZKOFG-UHFFFAOYSA-N
Compound name
7-acetyl-4,8-dihydroxy-6-methylnaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.05283 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.060106 147.2
[M+Na]+ 269.042048 158.0
[M-H]- 245.045554 150.5
[M+NH4]+ 264.086653 165.2
[M+K]+ 285.015988 154.9
[M+H-H2O]+ 229.050090 142.3
[M+HCOO]- 291.051031 166.3
[M+CH3COO]- 305.066681 192.7
[M+Na-2H]- 267.027496 149.8
[M]+ 246.05228142 149.2
[M]- 246.05337858 149.2
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.