CID 96561

Dibutyl pyridine-2,6-dicarboxylate

Structural Information

Molecular Formula
C15H21NO4
SMILES
CCCCOC(=O)C1=NC(=CC=C1)C(=O)OCCCC
InChI
InChI=1S/C15H21NO4/c1-3-5-10-19-14(17)12-8-7-9-13(16-12)15(18)20-11-6-4-2/h7-9H,3-6,10-11H2,1-2H3
InChIKey
SJGUKBIVRJZPJZ-UHFFFAOYSA-N
Compound name
dibutyl pyridine-2,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

279.14706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 165.9
[M+Na]+ 302.13628 171.6
[M-H]- 278.13978 167.5
[M+NH4]+ 297.18088 180.5
[M+K]+ 318.11022 170.1
[M+H-H2O]+ 262.14432 158.0
[M+HCOO]- 324.14526 186.5
[M+CH3COO]- 338.16091 199.8
[M+Na-2H]- 300.12173 167.9
[M]+ 279.14651 171.9
[M]- 279.14761 171.9
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