CID 165766772

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

Structural Information

Molecular Formula
C5H4BrF3N2
SMILES
C1=CN(N=C1CBr)C(F)(F)F
InChI
InChI=1S/C5H4BrF3N2/c6-3-4-1-2-11(10-4)5(7,8)9/h1-2H,3H2
InChIKey
UTRDPMJWTXSEAQ-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-1-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

227.951 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.95828 138.7
[M+Na]+ 250.94022 152.6
[M-H]- 226.94372 139.4
[M+NH4]+ 245.98482 159.9
[M+K]+ 266.91416 141.8
[M+H-H2O]+ 210.94826 136.3
[M+HCOO]- 272.94920 155.9
[M+CH3COO]- 286.96485 184.4
[M+Na-2H]- 248.92567 145.6
[M]+ 227.95045 153.9
[M]- 227.95155 153.9
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