CID 518991

3,5-bis(trifluoromethyl)pyrazole

Structural Information

Molecular Formula
C5H2F6N2
SMILES
C1=C(NN=C1C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C5H2F6N2/c6-4(7,8)2-1-3(13-12-2)5(9,10)11/h1H,(H,12,13)
InChIKey
NGDDUAYSWPUSLX-UHFFFAOYSA-N
Compound name
3,5-bis(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

625
Patents

204.01222 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.019496 132.1
[M+Na]+ 227.001438 142.8
[M-H]- 203.004944 124.8
[M+NH4]+ 222.046043 149.6
[M+K]+ 242.975378 139.4
[M+H-H2O]+ 187.009480 121.6
[M+HCOO]- 249.010421 144.9
[M+CH3COO]- 263.026071 179.9
[M+Na-2H]- 224.986886 136.8
[M]+ 204.01167142 122.1
[M]- 204.01276858 122.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe