CID 122165682

1-(2,2-difluoroethyl)-4-ethynyl-1h-pyrazole

Structural Information

Molecular Formula

C₇H₆F₂N₂

SMILES

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

InChI

InChI=1S/C7H6F2N2/c1-2-6-3-10-11(4-6)5-7(8)9/h1,3-4,7H,5H2

InChIKey

PYGXXQOBZUZYHQ-UHFFFAOYSA-N

Compound name

1-(2,2-difluoroethyl)-4-ethynylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 156.04991 Da
Monoisotopic Mass: 1.3
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]+	157.057186	122.7
[M+Na]+	179.039128	133.3
[M-H]-	155.042634	119.5
[M+NH4]+	174.083733	140.2
[M+K]+	195.013068	130.4
[M+H-H2O]+	139.047170	107.8
[M+HCOO]-	201.048111	137.4
[M+CH3COO]-	215.063761	185.3
[M+Na-2H]-	177.024576	126.1
[M]+	156.04936142	115.0
[M]-	156.05045858	115.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe