CID 122165669

1855889-41-6

Structural Information

Molecular Formula
C7H5F3N2
SMILES
CN1C(=CC(=N1)C(F)(F)F)C#C
InChI
InChI=1S/C7H5F3N2/c1-3-5-4-6(7(8,9)10)11-12(5)2/h1,4H,2H3
InChIKey
QEYBTDITCMOUCL-UHFFFAOYSA-N
Compound name
5-ethynyl-1-methyl-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.04048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.04776 126.1
[M+Na]+ 197.02970 137.9
[M-H]- 173.03320 122.2
[M+NH4]+ 192.07430 143.2
[M+K]+ 213.00364 134.9
[M+H-H2O]+ 157.03774 111.1
[M+HCOO]- 219.03868 139.2
[M+CH3COO]- 233.05433 187.8
[M+Na-2H]- 195.01515 129.8
[M]+ 174.03993 117.5
[M]- 174.04103 117.5
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.