CID 176270227

5-(difluoromethyl)-3-ethynyl-1-methyl-1h-pyrazole

Structural Information

Molecular Formula
C7H6F2N2
SMILES
CN1C(=CC(=N1)C#C)C(F)F
InChI
InChI=1S/C7H6F2N2/c1-3-5-4-6(7(8)9)11(2)10-5/h1,4,7H,2H3
InChIKey
BMFCXOUMHUYMJC-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-3-ethynyl-1-methylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

156.04991 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.057186 122.2
[M+Na]+ 179.039128 133.6
[M-H]- 155.042634 119.3
[M+NH4]+ 174.083733 139.9
[M+K]+ 195.013068 130.7
[M+H-H2O]+ 139.047170 107.6
[M+HCOO]- 201.048111 136.8
[M+CH3COO]- 215.063761 186.3
[M+Na-2H]- 177.024576 124.9
[M]+ 156.04936142 114.8
[M]- 156.05045858 114.8
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.