CID 6447104

3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-(5-nitro-2-furanyl)ethenyl)-, diethyl ester

Structural Information

Molecular Formula

C₁₉H₂₂N₂O₇

SMILES

CCOC(=O)C1=C(NC(=C(C1/C=C/C2=CC=C(O2)[N+](=O)[O-])C(=O)OCC)C)C

InChI

InChI=1S/C19H22N2O7/c1-5-26-18(22)16-11(3)20-12(4)17(19(23)27-6-2)14(16)9-7-13-8-10-15(28-13)21(24)25/h7-10,14,20H,5-6H2,1-4H3/b9-7+

InChIKey

BWEBLEKOSPXVIT-VQHVLOKHSA-N

Compound name

diethyl 2,6-dimethyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 390.1427 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	391.149976	192.3
[M+Na]+	413.131918	197.5
[M-H]-	389.135424	197.3
[M+NH4]+	408.176523	201.4
[M+K]+	429.105858	191.4
[M+H-H2O]+	373.139960	189.0
[M+HCOO]-	435.140901	211.0
[M+CH3COO]-	449.156551	212.3
[M+Na-2H]-	411.117366	191.6
[M]+	390.14215142	195.5
[M]-	390.14324858	195.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.