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]+ 265.070676 153.6
[M+Na]+ 287.052618 162.1
[M-H]- 263.056124 153.6
[M+NH4]+ 282.097223 169.0
[M+K]+ 303.026558 158.6
[M+H-H2O]+ 247.060660 148.5
[M+HCOO]- 309.061601 169.6
[M+CH3COO]- 323.077251 190.0
[M+Na-2H]- 285.038066 155.8
[M]+ 264.06285142 153.7
[M]- 264.06394858 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.