CID 13245508

3,4,5-tris(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6HF9N2
SMILES
C1(=C(NN=C1C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C6HF9N2/c7-4(8,9)1-2(5(10,11)12)16-17-3(1)6(13,14)15/h(H,16,17)
InChIKey
FTPCKDUEVYSIIY-UHFFFAOYSA-N
Compound name
3,4,5-tris(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

271.9996 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.00688 145.3
[M+Na]+ 294.98882 156.9
[M-H]- 270.99232 135.0
[M+NH4]+ 290.03342 160.0
[M+K]+ 310.96276 152.5
[M+H-H2O]+ 254.99686 132.9
[M+HCOO]- 316.99780 152.9
[M+CH3COO]- 331.01345 193.0
[M+Na-2H]- 292.97427 147.9
[M]+ 271.99905 131.2
[M]- 272.00015 131.2
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