CID 173322

74936-72-4

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

454
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 173.2
[M+Na]+ 355.09005 185.2
[M+NH4]+ 350.13465 177.5
[M+K]+ 371.06399 184.3
[M-H]- 331.09355 174.9
[M+Na-2H]- 353.07550 176.8
[M]+ 332.10028 174.9
[M]- 332.10138 174.9
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