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

26
Patents

227.951 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.95828 153.2
[M+Na]+ 250.94022 153.8
[M+NH4]+ 245.98482 155.4
[M+K]+ 266.91416 155.4
[M-H]- 226.94372 148.1
[M+Na-2H]- 248.92567 153.0
[M]+ 227.95045 150.5
[M]- 227.95155 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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