CID 57953581

145698-42-6

Structural Information

Molecular Formula

C₁₆H₁₂F₂

SMILES

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

InChI

InChI=1S/C16H12F2/c1-2-12-3-5-13(6-4-12)7-8-14-9-10-15(17)16(18)11-14/h3-6,9-11H,2H2,1H3

InChIKey

BQBFWCWEKVUCLZ-UHFFFAOYSA-N

Compound name

4-[2-(4-ethylphenyl)ethynyl]-1,2-difluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 242.09071 Da
Monoisotopic Mass: 4.9
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]+	243.09799	152.4
[M+Na]+	265.07993	164.2
[M-H]-	241.08343	154.7
[M+NH4]+	260.12453	168.3
[M+K]+	281.05387	156.2
[M+H-H2O]+	225.08797	138.1
[M+HCOO]-	287.08891	168.5
[M+CH3COO]-	301.10456	200.7
[M+Na-2H]-	263.06538	155.1
[M]+	242.09016	145.0
[M]-	242.09126	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe