CID 45933690

4-iodo-3,5-bis(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C5HF6IN2
SMILES
C1(=C(NN=C1C(F)(F)F)C(F)(F)F)I
InChI
InChI=1S/C5HF6IN2/c6-4(7,8)2-1(12)3(14-13-2)5(9,10)11/h(H,13,14)
InChIKey
OTYORVJCWWESOF-UHFFFAOYSA-N
Compound name
4-iodo-3,5-bis(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.90887 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.91615 164.6
[M+Na]+ 352.89809 164.0
[M+NH4]+ 347.94269 163.6
[M+K]+ 368.87203 164.0
[M-H]- 328.90159 153.1
[M+Na-2H]- 350.88354 156.2
[M]+ 329.90832 160.1
[M]- 329.90942 160.1
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.