CID 7022248

3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Structural Information

Molecular Formula
C9H5BrF3N3O2
SMILES
CC1=NC2=C(C(=NN2C(=C1)C(F)(F)F)C(=O)O)Br
InChI
InChI=1S/C9H5BrF3N3O2/c1-3-2-4(9(11,12)13)16-7(14-3)5(10)6(15-16)8(17)18/h2H,1H3,(H,17,18)
InChIKey
RQRXSTWXDFFIRV-UHFFFAOYSA-N
Compound name
3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.95172 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.95900 159.9
[M+Na]+ 345.94094 175.8
[M-H]- 321.94444 160.2
[M+NH4]+ 340.98554 177.0
[M+K]+ 361.91488 163.5
[M+H-H2O]+ 305.94898 157.3
[M+HCOO]- 367.94992 173.9
[M+CH3COO]- 381.96557 200.1
[M+Na-2H]- 343.92639 164.9
[M]+ 322.95117 178.1
[M]- 322.95227 178.1
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.