CID 1049211

55315-49-6

Structural Information

Molecular Formula
C17H20N2O7
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=C(O2)[N+](=O)[O-])C(=O)OCC)C)C
InChI
InChI=1S/C17H20N2O7/c1-5-24-16(20)13-9(3)18-10(4)14(17(21)25-6-2)15(13)11-7-8-12(26-11)19(22)23/h7-8,15,18H,5-6H2,1-4H3
InChIKey
VTLVRMDPKYYQLS-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

364.12704 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13432 183.5
[M+Na]+ 387.11626 189.3
[M-H]- 363.11976 188.9
[M+NH4]+ 382.16086 193.7
[M+K]+ 403.09020 184.2
[M+H-H2O]+ 347.12430 180.5
[M+HCOO]- 409.12524 202.7
[M+CH3COO]- 423.14089 207.9
[M+Na-2H]- 385.10171 183.9
[M]+ 364.12649 186.9
[M]- 364.12759 186.9
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