CID 82363326

Schembl13099035

Structural Information

Molecular Formula

C₁₀H₉F

SMILES

C#CCCC1=CC(=CC=C1)F

InChI

InChI=1S/C10H9F/c1-2-3-5-9-6-4-7-10(11)8-9/h1,4,6-8H,3,5H2

InChIKey

SWLZVMXHKVQASZ-UHFFFAOYSA-N

Compound name

1-but-3-ynyl-3-fluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 148.06883 Da
Monoisotopic Mass: 3.2
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]+	149.07611	127.7
[M+Na]+	171.05805	138.5
[M-H]-	147.06155	128.9
[M+NH4]+	166.10265	147.0
[M+K]+	187.03199	134.0
[M+H-H2O]+	131.06609	115.9
[M+HCOO]-	193.06703	145.5
[M+CH3COO]-	207.08268	185.3
[M+Na-2H]-	169.04350	133.6
[M]+	148.06828	121.5
[M]-	148.06938	121.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe