CID 54686206

Nsc651205

Structural Information

Molecular Formula
C13H10O5
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C13H10O5/c1-2-18-13(17)9-10(14)7-5-3-4-6-8(7)11(15)12(9)16/h3-6,14H,2H2,1H3
InChIKey
IVCYJYFCSFUVOU-UHFFFAOYSA-N
Compound name
ethyl 1-hydroxy-3,4-dioxonaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

246.05283 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.06011 148.1
[M+Na]+ 269.04205 157.6
[M-H]- 245.04555 152.0
[M+NH4]+ 264.08665 166.2
[M+K]+ 285.01599 155.1
[M+H-H2O]+ 229.05009 142.3
[M+HCOO]- 291.05103 168.8
[M+CH3COO]- 305.06668 191.6
[M+Na-2H]- 267.02750 152.4
[M]+ 246.05228 151.0
[M]- 246.05338 151.0
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.