CID 127011216

1-(2,2-difluoroethyl)-5-ethynyl-1h-pyrazole

Structural Information

Molecular Formula
C7H6F2N2
SMILES
C#CC1=CC=NN1CC(F)F
InChI
InChI=1S/C7H6F2N2/c1-2-6-3-4-10-11(6)5-7(8)9/h1,3-4,7H,5H2
InChIKey
PGWAHEOVXCWWHZ-UHFFFAOYSA-N
Compound name
1-(2,2-difluoroethyl)-5-ethynylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.04991 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.05719 122.7
[M+Na]+ 179.03913 133.3
[M-H]- 155.04263 119.5
[M+NH4]+ 174.08373 140.2
[M+K]+ 195.01307 130.4
[M+H-H2O]+ 139.04717 107.8
[M+HCOO]- 201.04811 137.4
[M+CH3COO]- 215.06376 185.3
[M+Na-2H]- 177.02458 126.1
[M]+ 156.04936 115.0
[M]- 156.05046 115.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.