CID 13878454

3,4-difluorophenylacetylene

Structural Information

Molecular Formula

C₈H₄F₂

SMILES

C#CC1=CC(=C(C=C1)F)F

InChI

InChI=1S/C8H4F2/c1-2-6-3-4-7(9)8(10)5-6/h1,3-5H

InChIKey

XFPAOXIWRDDQGG-UHFFFAOYSA-N

Compound name

4-ethynyl-1,2-difluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 281
Patents: 138.0281 Da
Monoisotopic Mass: 2.4
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]+	139.03538	119.7
[M+Na]+	161.01732	131.9
[M-H]-	137.02082	120.2
[M+NH4]+	156.06192	139.5
[M+K]+	176.99126	127.7
[M+H-H2O]+	121.02536	107.5
[M+HCOO]-	183.02630	137.1
[M+CH3COO]-	197.04195	183.4
[M+Na-2H]-	159.00277	125.5
[M]+	138.02755	112.0
[M]-	138.02865	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe