CID 368858

Nsc640193

Structural Information

Molecular Formula
C14H10O7
SMILES
COC(=O)C1=C(C(=C2C(=O)C=CC(=O)C2=C1)C(=O)OC)O
InChI
InChI=1S/C14H10O7/c1-20-13(18)7-5-6-8(15)3-4-9(16)10(6)11(12(7)17)14(19)21-2/h3-5,17H,1-2H3
InChIKey
KJPUTDKQDZJLGV-UHFFFAOYSA-N
Compound name
dimethyl 2-hydroxy-5,8-dioxonaphthalene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.04266 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.04994 155.3
[M+Na]+ 313.03188 164.9
[M-H]- 289.03538 159.5
[M+NH4]+ 308.07648 171.6
[M+K]+ 329.00582 163.7
[M+H-H2O]+ 273.03992 149.4
[M+HCOO]- 335.04086 175.2
[M+CH3COO]- 349.05651 200.2
[M+Na-2H]- 311.01733 157.7
[M]+ 290.04211 160.5
[M]- 290.04321 160.5
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.