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]+ 388.186676 192.7
[M+Na]+ 410.168618 197.6
[M-H]- 386.172124 199.3
[M+NH4]+ 405.213223 202.5
[M+K]+ 426.142558 191.5
[M+H-H2O]+ 370.176660 187.5
[M+HCOO]- 432.177601 214.6
[M+CH3COO]- 446.193251 222.3
[M+Na-2H]- 408.154066 193.7
[M]+ 387.17885142 195.9
[M]- 387.17994858 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.