CID 128753

67035-22-7

Structural Information

Molecular Formula
C17H16N2O6
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3
InChIKey
UMQHJQGNGLQJPF-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

125
Patents

344.10083 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.10811 176.2
[M+Na]+ 367.09005 183.8
[M-H]- 343.09355 182.6
[M+NH4]+ 362.13465 187.5
[M+K]+ 383.06399 177.9
[M+H-H2O]+ 327.09809 172.0
[M+HCOO]- 389.09903 198.3
[M+CH3COO]- 403.11468 207.7
[M+Na-2H]- 365.07550 178.9
[M]+ 344.10028 180.2
[M]- 344.10138 180.2
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.