CID 361276

Nsc624219

Structural Information

Molecular Formula
C13H12O6
SMILES
C1=CC(=C2C(=C1O)C(=O)C=C(C2=O)C(CCO)O)O
InChI
InChI=1S/C13H12O6/c14-4-3-7(15)6-5-10(18)11-8(16)1-2-9(17)12(11)13(6)19/h1-2,5,7,14-17H,3-4H2
InChIKey
DBQUYSRWTPJOJO-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroxypropyl)-5,8-dihydroxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0634 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.07068 153.6
[M+Na]+ 287.05262 162.1
[M-H]- 263.05612 153.6
[M+NH4]+ 282.09722 169.0
[M+K]+ 303.02656 158.6
[M+H-H2O]+ 247.06066 148.5
[M+HCOO]- 309.06160 169.6
[M+CH3COO]- 323.07725 190.0
[M+Na-2H]- 285.03807 155.8
[M]+ 264.06285 153.7
[M]- 264.06395 153.7
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.