CID 3021269

2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid

Structural Information

Molecular Formula
C15H12N2O6
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)O)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C15H12N2O6/c1-7-11(14(18)19)13(12(15(20)21)8(2)16-7)9-4-3-5-10(6-9)17(22)23/h3-6H,1-2H3,(H,18,19)(H,20,21)
InChIKey
QLKWNZOBTJKSCW-UHFFFAOYSA-N
Compound name
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

316.06955 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.076826 166.3
[M+Na]+ 339.058768 173.7
[M-H]- 315.062274 170.2
[M+NH4]+ 334.103373 177.1
[M+K]+ 355.032708 166.6
[M+H-H2O]+ 299.066810 163.0
[M+HCOO]- 361.067751 186.1
[M+CH3COO]- 375.083401 198.1
[M+Na-2H]- 337.044216 169.2
[M]+ 316.06900142 166.1
[M]- 316.07009858 166.1
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

patents stripe