CID 3058037

5-butoxypicolinic acid phenyl ester

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CCCCOC1=CN=C(C=C1)C(=O)OC2=CC=CC=C2

InChI

InChI=1S/C16H17NO3/c1-2-3-11-19-14-9-10-15(17-12-14)16(18)20-13-7-5-4-6-8-13/h4-10,12H,2-3,11H2,1H3

InChIKey

ZOEAWCYGRJMSPW-UHFFFAOYSA-N

Compound name

phenyl 5-butoxypyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 271.12085 Da
Monoisotopic Mass: 3.8
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]+	272.128126	162.5
[M+Na]+	294.110068	169.0
[M-H]-	270.113574	167.4
[M+NH4]+	289.154673	177.0
[M+K]+	310.084008	166.0
[M+H-H2O]+	254.118110	153.5
[M+HCOO]-	316.119051	184.7
[M+CH3COO]-	330.134701	197.2
[M+Na-2H]-	292.095516	167.6
[M]+	271.12030142	165.9
[M]-	271.12139858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe