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]+ 247.06011 147.2
[M+Na]+ 269.04205 158.0
[M-H]- 245.04555 150.5
[M+NH4]+ 264.08665 165.2
[M+K]+ 285.01599 154.9
[M+H-H2O]+ 229.05009 142.3
[M+HCOO]- 291.05103 166.3
[M+CH3COO]- 305.06668 192.7
[M+Na-2H]- 267.02750 149.8
[M]+ 246.05228 149.2
[M]- 246.05338 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.