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

68
Patents

241.96664 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.97392 142.4
[M+Na]+ 264.95586 157.7
[M-H]- 240.95936 143.8
[M+NH4]+ 260.00046 163.7
[M+K]+ 280.92980 146.5
[M+H-H2O]+ 224.96390 140.4
[M+HCOO]- 286.96484 159.3
[M+CH3COO]- 300.98049 189.3
[M+Na-2H]- 262.94131 147.5
[M]+ 241.96609 158.6
[M]- 241.96719 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