CID 43109

Diethyl 1,4-dihydroxynaphthalene-2,3-dicarboxylate

Structural Information

Molecular Formula
C16H16O6
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2C(=C1C(=O)OCC)O)O
InChI
InChI=1S/C16H16O6/c1-3-21-15(19)11-12(16(20)22-4-2)14(18)10-8-6-5-7-9(10)13(11)17/h5-8,17-18H,3-4H2,1-2H3
InChIKey
GTBYFJITPRWOBT-UHFFFAOYSA-N
Compound name
diethyl 1,4-dihydroxynaphthalene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

112
Patents

304.0947 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 165.9
[M+Na]+ 327.08392 173.9
[M-H]- 303.08742 168.3
[M+NH4]+ 322.12852 180.9
[M+K]+ 343.05786 171.7
[M+H-H2O]+ 287.09196 159.5
[M+HCOO]- 349.09290 184.5
[M+CH3COO]- 363.10855 201.3
[M+Na-2H]- 325.06937 167.9
[M]+ 304.09415 170.8
[M]- 304.09525 170.8
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

patents stripe