CID 91351724

4-(2,2,2-trifluoroethyl)-1h-pyrazole

Structural Information

Molecular Formula
C5H5F3N2
SMILES
C1=C(C=NN1)CC(F)(F)F
InChI
InChI=1S/C5H5F3N2/c6-5(7,8)1-4-2-9-10-3-4/h2-3H,1H2,(H,9,10)
InChIKey
PITODTLPDGPWRY-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

150.04048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.047756 124.5
[M+Na]+ 173.029698 133.7
[M-H]- 149.033204 120.3
[M+NH4]+ 168.074303 144.0
[M+K]+ 189.003638 131.2
[M+H-H2O]+ 133.037740 115.8
[M+HCOO]- 195.038681 142.2
[M+CH3COO]- 209.054331 170.1
[M+Na-2H]- 171.015146 130.8
[M]+ 150.03993142 118.6
[M]- 150.04102858 118.6
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