CID 154578303

2228148-61-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.04991 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.05719 122.2
[M+Na]+ 179.03913 133.6
[M-H]- 155.04263 119.3
[M+NH4]+ 174.08373 139.9
[M+K]+ 195.01307 130.7
[M+H-H2O]+ 139.04717 107.6
[M+HCOO]- 201.04811 136.8
[M+CH3COO]- 215.06376 186.3
[M+Na-2H]- 177.02458 124.9
[M]+ 156.04936 114.8
[M]- 156.05046 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.