CID 40672

Pan-w-5

Structural Information

Molecular Formula
C19H24N2O4
SMILES
CCOC(=O)C1=C(N(C(=C(C1C2=CC=NC=C2)C(=O)OCC)C)C)C
InChI
InChI=1S/C19H24N2O4/c1-6-24-18(22)15-12(3)21(5)13(4)16(19(23)25-7-2)17(15)14-8-10-20-11-9-14/h8-11,17H,6-7H2,1-5H3
InChIKey
FBJZZZNHVBUJRV-UHFFFAOYSA-N
Compound name
diethyl 1,2,6-trimethyl-4-pyridin-4-yl-4H-pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

344.1736 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.18088 181.9
[M+Na]+ 367.16282 189.7
[M-H]- 343.16632 186.3
[M+NH4]+ 362.20742 193.1
[M+K]+ 383.13676 186.9
[M+H-H2O]+ 327.17086 172.6
[M+HCOO]- 389.17180 199.7
[M+CH3COO]- 403.18745 215.7
[M+Na-2H]- 365.14827 180.8
[M]+ 344.17305 187.3
[M]- 344.17415 187.3
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