CID 68964978

5-(bromomethyl)-1-methyl-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C6H6BrF3N2
SMILES
CN1C(=CC(=N1)C(F)(F)F)CBr
InChI
InChI=1S/C6H6BrF3N2/c1-12-4(3-7)2-5(11-12)6(8,9)10/h2H,3H2,1H3
InChIKey
HYOKGGPDWIXPJN-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

241.96664 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.97392 143.0
[M+Na]+ 264.95586 157.4
[M-H]- 240.95936 143.9
[M+NH4]+ 260.00046 164.0
[M+K]+ 280.92980 146.3
[M+H-H2O]+ 224.96390 140.7
[M+HCOO]- 286.96484 159.8
[M+CH3COO]- 300.98049 188.2
[M+Na-2H]- 262.94131 148.7
[M]+ 241.96609 158.8
[M]- 241.96719 158.8
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

patents stripe