CID 129011840

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

Structural Information

Molecular Formula
C19H23N3O5
SMILES
CCO/N=C/CC1C(C(=C(N=C1C)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H23N3O5/c1-5-27-20-10-9-16-12(2)21-13(3)17(19(23)26-4)18(16)14-7-6-8-15(11-14)22(24)25/h6-8,10-11,16,18H,5,9H2,1-4H3/b20-10+
InChIKey
CSQRAZYHJBVYEJ-KEBDBYFISA-N
Compound name
methyl 3-[(2E)-2-ethoxyiminoethyl]-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

373.16376 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17104 188.9
[M+Na]+ 396.15298 194.5
[M-H]- 372.15648 195.6
[M+NH4]+ 391.19758 199.4
[M+K]+ 412.12692 188.0
[M+H-H2O]+ 356.16102 183.6
[M+HCOO]- 418.16196 212.1
[M+CH3COO]- 432.17761 218.6
[M+Na-2H]- 394.13843 191.4
[M]+ 373.16321 192.4
[M]- 373.16431 192.4
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.