CID 23391152

2pfpa

Structural Information

Molecular Formula

C₁₆H₁₃F

SMILES

CCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)F

InChI

InChI=1S/C16H13F/c1-2-13-3-5-14(6-4-13)7-8-15-9-11-16(17)12-10-15/h3-6,9-12H,2H2,1H3

InChIKey

BZGUFCBHIRTAII-UHFFFAOYSA-N

Compound name

1-ethyl-4-[2-(4-fluorophenyl)ethynyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 224.10013 Da
Monoisotopic Mass: 4.8
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]+	225.10741	151.7
[M+Na]+	247.08935	162.7
[M-H]-	223.09285	154.9
[M+NH4]+	242.13395	168.0
[M+K]+	263.06329	155.0
[M+H-H2O]+	207.09739	138.1
[M+HCOO]-	269.09833	168.7
[M+CH3COO]-	283.11398	162.6
[M+Na-2H]-	245.07480	155.5
[M]+	224.09958	144.9
[M]-	224.10068	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe