CID 12061635

5-bromo-1-ethyl-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H6BrF3N2
SMILES
CCN1C(=CC(=N1)C(F)(F)F)Br
InChI
InChI=1S/C6H6BrF3N2/c1-2-12-5(7)3-4(11-12)6(8,9)10/h3H,2H2,1H3
InChIKey
MEAAGPIWMGFWGJ-UHFFFAOYSA-N
Compound name
5-bromo-1-ethyl-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

241.96664 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.973916 143.0
[M+Na]+ 264.955858 157.4
[M-H]- 240.959364 143.9
[M+NH4]+ 260.000463 164.0
[M+K]+ 280.929798 146.3
[M+H-H2O]+ 224.963900 140.7
[M+HCOO]- 286.964841 159.8
[M+CH3COO]- 300.980491 188.2
[M+Na-2H]- 262.941306 148.7
[M]+ 241.96609142 158.8
[M]- 241.96718858 158.8
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