CID 9970

455-80-1

Structural Information

Molecular Formula

C₁₈H₂₇FINO₂

SMILES

CCCCN(CCCC)CCCOC(=O)C1=CC(=C(C=C1)F)I

InChI

InChI=1S/C18H27FINO2/c1-3-5-10-21(11-6-4-2)12-7-13-23-18(22)15-8-9-16(19)17(20)14-15/h8-9,14H,3-7,10-13H2,1-2H3

InChIKey

LYDXZXGSEZXUDB-UHFFFAOYSA-N

Compound name

3-(dibutylamino)propyl 4-fluoro-3-iodobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 435.10706 Da
Monoisotopic Mass: 5.4
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]+	436.114336	195.0
[M+Na]+	458.096278	192.4
[M-H]-	434.099784	190.4
[M+NH4]+	453.140883	204.8
[M+K]+	474.070218	195.6
[M+H-H2O]+	418.104320	182.4
[M+HCOO]-	480.105261	211.0
[M+CH3COO]-	494.120911	224.1
[M+Na-2H]-	456.081726	181.7
[M]+	435.10651142	196.8
[M]-	435.10760858	196.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.