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

2
Annotation Hits: 0
References: 354
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]+	281.090316	160.3
[M+Na]+	303.072258	168.6
[M-H]-	279.075764	163.9
[M+NH4]+	298.116863	177.1
[M+K]+	319.046198	161.8
[M+H-H2O]+	263.080300	151.7
[M+HCOO]-	325.081241	176.3
[M+CH3COO]-	339.096891	200.3
[M+Na-2H]-	301.057706	162.9
[M]+	280.08249142	160.3
[M]-	280.08358858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe