CID 76820

3312-04-7

Structural Information

Molecular Formula

C₁₆H₁₅ClF₂

SMILES

C1=CC(=CC=C1C(CCCCl)C2=CC=C(C=C2)F)F

InChI

InChI=1S/C16H15ClF2/c17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,1-2,11H2

InChIKey

UXXLTPGCINZEFM-UHFFFAOYSA-N

Compound name

1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 304
Patents: 280.08304 Da
Monoisotopic Mass: 5.1
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]+	281.09032	162.7
[M+Na]+	303.07226	177.0
[M+NH4]+	298.11686	171.2
[M+K]+	319.04620	167.4
[M-H]-	279.07576	165.3
[M+Na-2H]-	301.05771	171.2
[M]+	280.08249	165.9
[M]-	280.08359	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe