CID 129011844

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

Structural Information

Molecular Formula
C21H27N3O5
SMILES
CCCCO/N=C/CC1C(C(=C(N=C1C)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C21H27N3O5/c1-5-6-12-29-22-11-10-18-14(2)23-15(3)19(21(25)28-4)20(18)16-8-7-9-17(13-16)24(26)27/h7-9,11,13,18,20H,5-6,10,12H2,1-4H3/b22-11+
InChIKey
NEIPIPPBCDNKHT-SSDVNMTOSA-N
Compound name
methyl 3-[(2E)-2-butoxyiminoethyl]-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

401.19507 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20235 198.3
[M+Na]+ 424.18429 203.0
[M-H]- 400.18779 204.6
[M+NH4]+ 419.22889 207.6
[M+K]+ 440.15823 196.0
[M+H-H2O]+ 384.19233 192.6
[M+HCOO]- 446.19327 220.8
[M+CH3COO]- 460.20892 224.6
[M+Na-2H]- 422.16974 199.7
[M]+ 401.19452 202.4
[M]- 401.19562 202.4
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.