CID 129011843

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

Structural Information

Molecular Formula
C20H25N3O5
SMILES
CC1=NC(=C(C(C1C/C=N/OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C
InChI
InChI=1S/C20H25N3O5/c1-12(2)28-21-10-9-17-13(3)22-14(4)18(20(24)27-5)19(17)15-7-6-8-16(11-15)23(25)26/h6-8,10-12,17,19H,9H2,1-5H3/b21-10+
InChIKey
XCMDMJSLODLBGB-UFFVCSGVSA-N
Compound name
methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-[(2E)-2-propan-2-yloxyiminoethyl]-3,4-dihydropyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1794 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18668 192.7
[M+Na]+ 410.16862 197.6
[M-H]- 386.17212 199.3
[M+NH4]+ 405.21322 202.5
[M+K]+ 426.14256 191.5
[M+H-H2O]+ 370.17666 187.5
[M+HCOO]- 432.17760 214.6
[M+CH3COO]- 446.19325 222.3
[M+Na-2H]- 408.15407 193.7
[M]+ 387.17885 195.9
[M]- 387.17995 195.9
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.