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

80
Patents

150.04048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.04776 124.5
[M+Na]+ 173.02970 133.7
[M-H]- 149.03320 120.3
[M+NH4]+ 168.07430 144.0
[M+K]+ 189.00364 131.2
[M+H-H2O]+ 133.03774 115.8
[M+HCOO]- 195.03868 142.2
[M+CH3COO]- 209.05433 170.1
[M+Na-2H]- 171.01515 130.8
[M]+ 150.03993 118.6
[M]- 150.04103 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