CID 3058038

5-butoxypicolinic acid p-ethylphenyl ester

Structural Information

Molecular Formula

C₁₈H₂₁NO₃

SMILES

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

InChI

InChI=1S/C18H21NO3/c1-3-5-12-21-16-10-11-17(19-13-16)18(20)22-15-8-6-14(4-2)7-9-15/h6-11,13H,3-5,12H2,1-2H3

InChIKey

MGIYDUSEPXTFRA-UHFFFAOYSA-N

Compound name

(4-ethylphenyl) 5-butoxypyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 299.15213 Da
Monoisotopic Mass: 4.6
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]+	300.159406	171.4
[M+Na]+	322.141348	178.0
[M-H]-	298.144854	176.4
[M+NH4]+	317.185953	185.1
[M+K]+	338.115288	174.6
[M+H-H2O]+	282.149390	162.2
[M+HCOO]-	344.150331	192.9
[M+CH3COO]-	358.165981	204.3
[M+Na-2H]-	320.126796	174.7
[M]+	299.15158142	176.0
[M]-	299.15267858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe