CID 6447104

Brn 1181069

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.14998 192.3
[M+Na]+ 413.13192 197.5
[M-H]- 389.13542 197.3
[M+NH4]+ 408.17652 201.4
[M+K]+ 429.10586 191.4
[M+H-H2O]+ 373.13996 189.0
[M+HCOO]- 435.14090 211.0
[M+CH3COO]- 449.15655 212.3
[M+Na-2H]- 411.11737 191.6
[M]+ 390.14215 195.5
[M]- 390.14325 195.5
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.