CID 68746581

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

Structural Information

Molecular Formula
C4H2BrF3N2
SMILES
C1=C(NN=C1Br)C(F)(F)F
InChI
InChI=1S/C4H2BrF3N2/c5-3-1-2(9-10-3)4(6,7)8/h1H,(H,9,10)
InChIKey
ULONMXISWOZBAK-UHFFFAOYSA-N
Compound name
3-bromo-5-(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

213.93535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.94263 135.0
[M+Na]+ 236.92457 148.8
[M-H]- 212.92807 134.5
[M+NH4]+ 231.96917 156.0
[M+K]+ 252.89851 137.3
[M+H-H2O]+ 196.93261 132.9
[M+HCOO]- 258.93355 151.0
[M+CH3COO]- 272.94920 179.0
[M+Na-2H]- 234.91002 141.8
[M]+ 213.93480 148.0
[M]- 213.93590 148.0
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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