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
2
Annotation Hits

1
References

13
Patents

358.1165 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.123776 181.1
[M+Na]+ 381.105718 188.2
[M-H]- 357.109224 187.2
[M+NH4]+ 376.150323 191.7
[M+K]+ 397.079658 182.1
[M+H-H2O]+ 341.113760 176.6
[M+HCOO]- 403.114701 202.8
[M+CH3COO]- 417.130351 210.7
[M+Na-2H]- 379.091166 183.2
[M]+ 358.11595142 185.3
[M]- 358.11704858 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