CID 9491

329-67-9

Structural Information

Molecular Formula

C₁₅H₁₉FINO₂

SMILES

C1CCN(CC1)CCCOC(=O)C2=CC(=C(C=C2)F)I

InChI

InChI=1S/C15H19FINO2/c16-13-6-5-12(11-14(13)17)15(19)20-10-4-9-18-7-2-1-3-8-18/h5-6,11H,1-4,7-10H2

InChIKey

MQFXMFVJAILUHN-UHFFFAOYSA-N

Compound name

3-piperidin-1-ylpropyl 4-fluoro-3-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 391.04446 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]+	392.051736	172.2
[M+Na]+	414.033678	169.8
[M-H]-	390.037184	167.7
[M+NH4]+	409.078283	181.5
[M+K]+	430.007618	172.3
[M+H-H2O]+	374.041720	159.1
[M+HCOO]-	436.042661	184.0
[M+CH3COO]-	450.058311	207.2
[M+Na-2H]-	412.019126	161.4
[M]+	391.04391142	166.5
[M]-	391.04500858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.