CID 2736430

4-bromo-3-methyl-5-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C5H4BrF3N2
SMILES
CC1=C(C(=NN1)C(F)(F)F)Br
InChI
InChI=1S/C5H4BrF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
InChIKey
PDSOUBXNWWZCNB-UHFFFAOYSA-N
Compound name
4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

184
Patents

227.951 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.958276 139.3
[M+Na]+ 250.940218 153.6
[M-H]- 226.943724 139.1
[M+NH4]+ 245.984823 160.1
[M+K]+ 266.914158 141.8
[M+H-H2O]+ 210.948260 137.3
[M+HCOO]- 272.949201 155.0
[M+CH3COO]- 286.964851 182.9
[M+Na-2H]- 248.925666 145.0
[M]+ 227.95045142 153.0
[M]- 227.95154858 153.0
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