CID 19619549

4-bromo-1-(2,2,2-trifluoroethyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H4BrF3N2O2
SMILES
C1=C(C(=NN1CC(F)(F)F)C(=O)O)Br
InChI
InChI=1S/C6H4BrF3N2O2/c7-3-1-12(2-6(8,9)10)11-4(3)5(13)14/h1H,2H2,(H,13,14)
InChIKey
PFIKFQQILFWVAC-UHFFFAOYSA-N
Compound name
4-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.94083 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.94811 147.7
[M+Na]+ 294.93005 161.2
[M-H]- 270.93355 147.3
[M+NH4]+ 289.97465 166.4
[M+K]+ 310.90399 149.9
[M+H-H2O]+ 254.93809 145.2
[M+HCOO]- 316.93903 162.7
[M+CH3COO]- 330.95468 189.4
[M+Na-2H]- 292.91550 151.9
[M]+ 271.94028 163.0
[M]- 271.94138 163.0
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.