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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.138676	172.9
[M+Na]+	336.120618	179.3
[M-H]-	312.124124	178.0
[M+NH4]+	331.165223	185.8
[M+K]+	352.094558	176.6
[M+H-H2O]+	296.128660	163.7
[M+HCOO]-	358.129601	193.8
[M+CH3COO]-	372.145251	206.5
[M+Na-2H]-	334.106066	175.2
[M]+	313.13085142	177.6
[M]-	313.13194858	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe