CID 727195

219986-65-9

Structural Information

Molecular Formula
C10H6BrF3N2
SMILES
C1=CC(=CC=C1C2=NNC(=C2)C(F)(F)F)Br
InChI
InChI=1S/C10H6BrF3N2/c11-7-3-1-6(2-4-7)8-5-9(16-15-8)10(12,13)14/h1-5H,(H,15,16)
InChIKey
IJXYMIRDVATCHK-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

64
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

patents stripe