CID 54686207

Nsc651207

Structural Information

Molecular Formula
C14H12O5
SMILES
CCOC(=O)C1=C(C2=C(C=C(C=C2)C)C(=O)C1=O)O
InChI
InChI=1S/C14H12O5/c1-3-19-14(18)10-11(15)8-5-4-7(2)6-9(8)12(16)13(10)17/h4-6,15H,3H2,1-2H3
InChIKey
MMOHIJSQWLLXKU-UHFFFAOYSA-N
Compound name
ethyl 1-hydroxy-6-methyl-3,4-dioxonaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.06848 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.075756 152.0
[M+Na]+ 283.057698 162.1
[M-H]- 259.061204 156.2
[M+NH4]+ 278.102303 169.9
[M+K]+ 299.031638 159.5
[M+H-H2O]+ 243.065740 146.4
[M+HCOO]- 305.066681 172.4
[M+CH3COO]- 319.082331 196.0
[M+Na-2H]- 281.043146 155.2
[M]+ 260.06793142 155.7
[M]- 260.06902858 155.7
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.