CID 146012

89267-41-4

Structural Information

Molecular Formula
C18H18N2O6
SMILES
CCOC(=O)C1=C(C(=C(N=C1C)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9H,5H2,1-4H3
InChIKey
YEHVABIPGJLMET-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

358.1165 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.12378 181.1
[M+Na]+ 381.10572 188.2
[M-H]- 357.10922 187.2
[M+NH4]+ 376.15032 191.7
[M+K]+ 397.07966 182.1
[M+H-H2O]+ 341.11376 176.6
[M+HCOO]- 403.11470 202.8
[M+CH3COO]- 417.13035 210.7
[M+Na-2H]- 379.09117 183.2
[M]+ 358.11595 185.3
[M]- 358.11705 185.3
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