CID 64566558

4-bromo-1-(3,3,3-trifluoropropyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H6BrF3N2
SMILES
C1=C(C=NN1CCC(F)(F)F)Br
InChI
InChI=1S/C6H6BrF3N2/c7-5-3-11-12(4-5)2-1-6(8,9)10/h3-4H,1-2H2
InChIKey
LQEUMDCDRJXBAC-UHFFFAOYSA-N
Compound name
4-bromo-1-(3,3,3-trifluoropropyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

241.96664 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.97392 143.4
[M+Na]+ 264.95586 156.9
[M-H]- 240.95936 143.9
[M+NH4]+ 260.00046 164.1
[M+K]+ 280.92980 145.9
[M+H-H2O]+ 224.96390 140.8
[M+HCOO]- 286.96484 160.2
[M+CH3COO]- 300.98049 187.2
[M+Na-2H]- 262.94131 149.7
[M]+ 241.96609 158.9
[M]- 241.96719 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

patents stripe