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]+ 272.948106 147.7
[M+Na]+ 294.930048 161.2
[M-H]- 270.933554 147.3
[M+NH4]+ 289.974653 166.4
[M+K]+ 310.903988 149.9
[M+H-H2O]+ 254.938090 145.2
[M+HCOO]- 316.939031 162.7
[M+CH3COO]- 330.954681 189.4
[M+Na-2H]- 292.915496 151.9
[M]+ 271.94028142 163.0
[M]- 271.94137858 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.