CID 86706332

1-(difluoromethyl)-4-ethynyl-1h-pyrazole

Structural Information

Molecular Formula
C6H4F2N2
SMILES
C#CC1=CN(N=C1)C(F)F
InChI
InChI=1S/C6H4F2N2/c1-2-5-3-9-10(4-5)6(7)8/h1,3-4,6H
InChIKey
YBGLDCDLIRGZOE-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-4-ethynylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

142.03426 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.04154 118.7
[M+Na]+ 165.02348 129.7
[M-H]- 141.02698 115.6
[M+NH4]+ 160.06808 136.6
[M+K]+ 180.99742 127.0
[M+H-H2O]+ 125.03152 103.9
[M+HCOO]- 187.03246 133.6
[M+CH3COO]- 201.04811 182.6
[M+Na-2H]- 163.00893 122.5
[M]+ 142.03371 110.7
[M]- 142.03481 110.7
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

patents stripe