CID 9928284

560083-42-3

Structural Information

Molecular Formula

C₂₀H₂₉FN₂O₂

SMILES

CCCCC1CCN(CC1)CCCN2C(=O)COC3=C2C=CC(=C3)F

InChI

InChI=1S/C20H29FN2O2/c1-2-3-5-16-8-12-22(13-9-16)10-4-11-23-18-7-6-17(21)14-19(18)25-15-20(23)24/h6-7,14,16H,2-5,8-13,15H2,1H3

InChIKey

BWAKMLKESHKOHK-UHFFFAOYSA-N

Compound name

4-[3-(4-butylpiperidin-1-yl)propyl]-7-fluoro-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 41
Patents: 348.2213 Da
Monoisotopic Mass: 4.5
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]+	349.22858	188.6
[M+Na]+	371.21052	192.7
[M-H]-	347.21402	190.6
[M+NH4]+	366.25512	198.4
[M+K]+	387.18446	188.3
[M+H-H2O]+	331.21856	177.0
[M+HCOO]-	393.21950	199.1
[M+CH3COO]-	407.23515	215.4
[M+Na-2H]-	369.19597	188.2
[M]+	348.22075	185.2
[M]-	348.22185	185.2

Literature stripe

literature stripe

Patent stripe

patents stripe