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]+ 402.202346 198.3
[M+Na]+ 424.184288 203.0
[M-H]- 400.187794 204.6
[M+NH4]+ 419.228893 207.6
[M+K]+ 440.158228 196.0
[M+H-H2O]+ 384.192330 192.6
[M+HCOO]- 446.193271 220.8
[M+CH3COO]- 460.208921 224.6
[M+Na-2H]- 422.169736 199.7
[M]+ 401.19452142 202.4
[M]- 401.19561858 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

literature stripe

Patent stripe

No patent data available for this compound.