CID 3058039

5-butoxypicolinic acid p-acetylphenyl ester

Structural Information

Molecular Formula
C18H19NO4
SMILES
CCCCOC1=CN=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)C
InChI
InChI=1S/C18H19NO4/c1-3-4-11-22-16-9-10-17(19-12-16)18(21)23-15-7-5-14(6-8-15)13(2)20/h5-10,12H,3-4,11H2,1-2H3
InChIKey
JUSUAHINOCKFQX-UHFFFAOYSA-N
Compound name
(4-acetylphenyl) 5-butoxypyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.1314 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 172.9
[M+Na]+ 336.12062 179.3
[M-H]- 312.12412 178.0
[M+NH4]+ 331.16522 185.8
[M+K]+ 352.09456 176.6
[M+H-H2O]+ 296.12866 163.7
[M+HCOO]- 358.12960 193.8
[M+CH3COO]- 372.14525 206.5
[M+Na-2H]- 334.10607 175.2
[M]+ 313.13085 177.6
[M]- 313.13195 177.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe