CID 9996712

Methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-carboxy-5-pyridinecarboxylate

Structural Information

Molecular Formula
C16H14N2O6
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H14N2O6/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/h4-7H,1-3H3,(H,19,20)
InChIKey
BXLPPWLKFWCWOY-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

42
Patents

330.08517 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.092446 171.2
[M+Na]+ 353.074388 178.7
[M-H]- 329.077894 176.4
[M+NH4]+ 348.118993 182.3
[M+K]+ 369.048328 172.2
[M+H-H2O]+ 313.082430 167.5
[M+HCOO]- 375.083371 192.2
[M+CH3COO]- 389.099021 202.9
[M+Na-2H]- 351.059836 174.0
[M]+ 330.08462142 173.1
[M]- 330.08571858 173.1
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