CID 165668943

5-ethynyl-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H3F3N2
SMILES
C#CC1=CC(=NN1)C(F)(F)F
InChI
InChI=1S/C6H3F3N2/c1-2-4-3-5(11-10-4)6(7,8)9/h1,3H,(H,10,11)
InChIKey
LECQGZRDCCHXGI-UHFFFAOYSA-N
Compound name
5-ethynyl-3-(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.02483 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.032106 124.1
[M+Na]+ 183.014048 135.2
[M-H]- 159.017554 118.8
[M+NH4]+ 178.058653 140.9
[M+K]+ 198.987988 131.6
[M+H-H2O]+ 143.022090 109.3
[M+HCOO]- 205.023031 136.2
[M+CH3COO]- 219.038681 181.6
[M+Na-2H]- 180.999496 128.3
[M]+ 160.02428142 113.2
[M]- 160.02537858 113.2
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.