CID 2736431

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

Structural Information

Molecular Formula
C10H6BrF3N2
SMILES
C1=CC=C(C=C1)C2=NNC(=C2Br)C(F)(F)F
InChI
InChI=1S/C10H6BrF3N2/c11-7-8(6-4-2-1-3-5-6)15-16-9(7)10(12,13)14/h1-5H,(H,15,16)
InChIKey
OBKUMDOWKMRFPB-UHFFFAOYSA-N
Compound name
4-bromo-3-phenyl-5-(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

289.96664 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.97392 156.1
[M+Na]+ 312.95586 169.4
[M-H]- 288.95936 158.6
[M+NH4]+ 308.00046 174.1
[M+K]+ 328.92980 156.3
[M+H-H2O]+ 272.96390 153.1
[M+HCOO]- 334.96484 171.7
[M+CH3COO]- 348.98049 192.7
[M+Na-2H]- 310.94131 161.3
[M]+ 289.96609 169.5
[M]- 289.96719 169.5
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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