CID 529924

76258-20-3

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)11-6-5-7-12(8-11)19(22)23/h5-8H,1-4H3
InChIKey
WLSSRGYMMSQMGL-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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

literature stripe

Patent stripe

patents stripe