CID 132351117

3-(bromomethyl)-1-(2,2,2-trifluoroethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H6BrF3N2
SMILES
C1=CN(N=C1CBr)CC(F)(F)F
InChI
InChI=1S/C6H6BrF3N2/c7-3-5-1-2-12(11-5)4-6(8,9)10/h1-2H,3-4H2
InChIKey
GEDHVGIMBCPIGX-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-1-(2,2,2-trifluoroethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.96664 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.973916 143.4
[M+Na]+ 264.955858 156.9
[M-H]- 240.959364 143.9
[M+NH4]+ 260.000463 164.1
[M+K]+ 280.929798 145.9
[M+H-H2O]+ 224.963900 140.8
[M+HCOO]- 286.964841 160.2
[M+CH3COO]- 300.980491 187.2
[M+Na-2H]- 262.941306 149.7
[M]+ 241.96609142 158.9
[M]- 241.96718858 158.9
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.