CID 11859045

4-bromo-1,5-dimethyl-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H6BrF3N2
SMILES
CC1=C(C(=NN1C)C(F)(F)F)Br
InChI
InChI=1S/C6H6BrF3N2/c1-3-4(7)5(6(8,9)10)11-12(3)2/h1-2H3
InChIKey
IFCNTZRBBLIUMD-UHFFFAOYSA-N
Compound name
4-bromo-1,5-dimethyl-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

241.96664 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.973916 142.4
[M+Na]+ 264.955858 157.7
[M-H]- 240.959364 143.8
[M+NH4]+ 260.000463 163.7
[M+K]+ 280.929798 146.5
[M+H-H2O]+ 224.963900 140.4
[M+HCOO]- 286.964841 159.3
[M+CH3COO]- 300.980491 189.3
[M+Na-2H]- 262.941306 147.5
[M]+ 241.96609142 158.6
[M]- 241.96718858 158.6
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

patents stripe