CID 123320887

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

Structural Information

Molecular Formula
C6H3F3N2
SMILES
C#CC1=C(NN=C1)C(F)(F)F
InChI
InChI=1S/C6H3F3N2/c1-2-4-3-10-11-5(4)6(7,8)9/h1,3H,(H,10,11)
InChIKey
TVZAXQZMKLZKGQ-UHFFFAOYSA-N
Compound name
4-ethynyl-5-(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

160.02483 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.03211 124.1
[M+Na]+ 183.01405 135.2
[M-H]- 159.01755 118.8
[M+NH4]+ 178.05865 140.9
[M+K]+ 198.98799 131.6
[M+H-H2O]+ 143.02209 109.3
[M+HCOO]- 205.02303 136.2
[M+CH3COO]- 219.03868 181.6
[M+Na-2H]- 180.99950 128.3
[M]+ 160.02428 113.2
[M]- 160.02538 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

patents stripe