CID 173322

Methyl hydrogen 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C16H16N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
InChIKey
JPXPPUOCSLMCHK-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

468
Patents

332.10083 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 172.3
[M+Na]+ 355.09005 178.4
[M-H]- 331.09355 175.7
[M+NH4]+ 350.13465 182.5
[M+K]+ 371.06399 171.3
[M+H-H2O]+ 315.09809 169.0
[M+HCOO]- 377.09903 190.4
[M+CH3COO]- 391.11468 200.8
[M+Na-2H]- 353.07550 173.8
[M]+ 332.10028 171.1
[M]- 332.10138 171.1
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