CID 3074820

162828-18-4

Structural Information

Molecular Formula
C16H13N3O4
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C#N
InChI
InChI=1S/C16H13N3O4/c1-9-12(8-17)15(14(10(2)18-9)16(20)23-3)11-6-4-5-7-13(11)19(21)22/h4-7H,1-3H3
InChIKey
SRBZUTFGDOFIEM-UHFFFAOYSA-N
Compound name
methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0906 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09788 175.6
[M+Na]+ 334.07982 185.4
[M-H]- 310.08332 180.1
[M+NH4]+ 329.12442 186.6
[M+K]+ 350.05376 177.7
[M+H-H2O]+ 294.08786 164.6
[M+HCOO]- 356.08880 194.3
[M+CH3COO]- 370.10445 212.4
[M+Na-2H]- 332.06527 178.1
[M]+ 311.09005 171.9
[M]- 311.09115 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.