CID 129011838

Nicotinic acid, 1,4-dihydro-5-acetyl-2,6-dimethyl-4-(m-nitrophenyl)-, methyl ester, oxime

Structural Information

Molecular Formula
C17H19N3O5
SMILES
CC1=NC(=C(C(C1C/C=N/O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C
InChI
InChI=1S/C17H19N3O5/c1-10-14(7-8-18-22)16(15(11(2)19-10)17(21)25-3)12-5-4-6-13(9-12)20(23)24/h4-6,8-9,14,16,22H,7H2,1-3H3/b18-8+
InChIKey
UTBHDLQENVPDOA-QGMBQPNBSA-N
Compound name
methyl 3-[(2E)-2-hydroxyiminoethyl]-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

345.13248 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13976 179.2
[M+Na]+ 368.12170 185.3
[M-H]- 344.12520 185.0
[M+NH4]+ 363.16630 190.2
[M+K]+ 384.09564 178.4
[M+H-H2O]+ 328.12974 174.7
[M+HCOO]- 390.13068 201.7
[M+CH3COO]- 404.14633 210.1
[M+Na-2H]- 366.10715 182.4
[M]+ 345.13193 180.3
[M]- 345.13303 180.3
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.