CID 62128429

4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1h-pyrazole

Structural Information

Molecular Formula
C7H8BrF3N2
SMILES
CC1=C(C(=NN1CC(F)(F)F)C)Br
InChI
InChI=1S/C7H8BrF3N2/c1-4-6(8)5(2)13(12-4)3-7(9,10)11/h3H2,1-2H3
InChIKey
IBLIYXMGFLKLDY-UHFFFAOYSA-N
Compound name
4-bromo-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

255.9823 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98958 147.2
[M+Na]+ 278.97152 162.0
[M-H]- 254.97502 148.3
[M+NH4]+ 274.01612 167.9
[M+K]+ 294.94546 150.6
[M+H-H2O]+ 238.97956 144.9
[M+HCOO]- 300.98050 163.7
[M+CH3COO]- 314.99615 192.1
[M+Na-2H]- 276.95697 151.7
[M]+ 255.98175 163.6
[M]- 255.98285 163.6
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