CID 135429946

Nsc624000

Structural Information

Molecular Formula
C12H10O6
SMILES
COC1=CC(=O)C2=C(C(=CC(=C2C1=O)O)CO)O
InChI
InChI=1S/C12H10O6/c1-18-8-3-7(15)9-10(12(8)17)6(14)2-5(4-13)11(9)16/h2-3,13-14,16H,4H2,1H3
InChIKey
QVGLXWZIKNCNCG-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-6-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.04774 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05502 148.1
[M+Na]+ 273.03696 158.6
[M-H]- 249.04046 150.0
[M+NH4]+ 268.08156 165.1
[M+K]+ 289.01090 155.6
[M+H-H2O]+ 233.04500 142.9
[M+HCOO]- 295.04594 166.9
[M+CH3COO]- 309.06159 189.6
[M+Na-2H]- 271.02241 151.9
[M]+ 250.04719 150.7
[M]- 250.04829 150.7
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.