CID 502621

18093-47-5

Structural Information

Molecular Formula
C17H16O6
SMILES
CCOC(=O)C(C1=CC(=O)C(=O)C2=CC=CC=C21)C(=O)OCC
InChI
InChI=1S/C17H16O6/c1-3-22-16(20)14(17(21)23-4-2)12-9-13(18)15(19)11-8-6-5-7-10(11)12/h5-9,14H,3-4H2,1-2H3
InChIKey
MHSHXKLBQAJAKU-UHFFFAOYSA-N
Compound name
diethyl 2-(3,4-dioxonaphthalen-1-yl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.0947 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 167.6
[M+Na]+ 339.08392 174.5
[M-H]- 315.08742 171.9
[M+NH4]+ 334.12852 182.9
[M+K]+ 355.05786 173.1
[M+H-H2O]+ 299.09196 160.8
[M+HCOO]- 361.09290 186.9
[M+CH3COO]- 375.10855 207.3
[M+Na-2H]- 337.06937 168.8
[M]+ 316.09415 172.8
[M]- 316.09525 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.