CID 12035665

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

Structural Information

Molecular Formula
C5H4BrF3N2
SMILES
CN1C(=CC(=N1)C(F)(F)F)Br
InChI
InChI=1S/C5H4BrF3N2/c1-11-4(6)2-3(10-11)5(7,8)9/h2H,1H3
InChIKey
HBGAUXPKRSEUFW-UHFFFAOYSA-N
Compound name
5-bromo-1-methyl-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
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 138.3
[M+Na]+ 250.940218 153.1
[M-H]- 226.943724 139.4
[M+NH4]+ 245.984823 159.8
[M+K]+ 266.914158 142.2
[M+H-H2O]+ 210.948260 136.2
[M+HCOO]- 272.949201 155.5
[M+CH3COO]- 286.964851 185.4
[M+Na-2H]- 248.925666 144.5
[M]+ 227.95045142 153.8
[M]- 227.95154858 153.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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