CID 146013392

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.02483 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.03211 122.5
[M+Na]+ 183.01405 133.9
[M-H]- 159.01755 118.4
[M+NH4]+ 178.05865 139.9
[M+K]+ 198.98799 131.1
[M+H-H2O]+ 143.02209 107.4
[M+HCOO]- 205.02303 135.9
[M+CH3COO]- 219.03868 184.1
[M+Na-2H]- 180.99950 127.2
[M]+ 160.02428 113.3
[M]- 160.02538 113.3
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.