CID 3357957

Methyl 5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

Structural Information

Molecular Formula
C17H18N2O5
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C17H18N2O5/c1-9-14(11(3)20)16(15(10(2)18-9)17(21)24-4)12-6-5-7-13(8-12)19(22)23/h5-8,16,18H,1-4H3
InChIKey
XBMJSLDVNZOWGN-UHFFFAOYSA-N
Compound name
methyl 5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

330.12158 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12886 174.5
[M+Na]+ 353.11080 187.4
[M+NH4]+ 348.15540 179.6
[M+K]+ 369.08474 185.4
[M-H]- 329.11430 177.3
[M+Na-2H]- 351.09625 178.9
[M]+ 330.12103 176.8
[M]- 330.12213 176.8
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

patents stripe