CID 129011839

3-pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(1-(methoxyimino)ethyl)-4-(3-nitrophenyl)-, methyl ester

Structural Information

Molecular Formula
C18H21N3O5
SMILES
CC1=NC(=C(C(C1C/C=N/OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C
InChI
InChI=1S/C18H21N3O5/c1-11-15(8-9-19-26-4)17(16(12(2)20-11)18(22)25-3)13-6-5-7-14(10-13)21(23)24/h5-7,9-10,15,17H,8H2,1-4H3/b19-9+
InChIKey
XKGBGKKCFAFBFV-DJKKODMXSA-N
Compound name
methyl 3-[(2E)-2-methoxyiminoethyl]-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.14813 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.15541 184.1
[M+Na]+ 382.13735 190.2
[M-H]- 358.14085 191.1
[M+NH4]+ 377.18195 195.2
[M+K]+ 398.11129 183.9
[M+H-H2O]+ 342.14539 179.1
[M+HCOO]- 404.14633 207.7
[M+CH3COO]- 418.16198 215.6
[M+Na-2H]- 380.12280 187.2
[M]+ 359.14758 187.3
[M]- 359.14868 187.3
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.