CID 3063856

1h-pyrazolecarboxamide, 4-bromo-5-methyl-n-(3-(trifluoromethyl)phenyl)-

Structural Information

Molecular Formula
C12H9BrF3N3O
SMILES
CC1=C(C(=NN1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)Br
InChI
InChI=1S/C12H9BrF3N3O/c1-6-9(13)10(19-18-6)11(20)17-8-4-2-3-7(5-8)12(14,15)16/h2-5H,1H3,(H,17,20)(H,18,19)
InChIKey
SAVMNLAMXVSNRW-UHFFFAOYSA-N
Compound name
4-bromo-5-methyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.9881 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.99538 170.1
[M+Na]+ 369.97732 182.2
[M-H]- 345.98082 172.7
[M+NH4]+ 365.02192 185.6
[M+K]+ 385.95126 168.7
[M+H-H2O]+ 329.98536 166.1
[M+HCOO]- 391.98630 185.3
[M+CH3COO]- 406.00195 205.2
[M+Na-2H]- 367.96277 173.1
[M]+ 346.98755 183.8
[M]- 346.98865 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.