CID 1153121

524036-11-1

Structural Information

Molecular Formula
C9H5ClF3N3O2
SMILES
CC1=NC2=C(C(=NN2C(=C1)C(F)(F)F)C(=O)O)Cl
InChI
InChI=1S/C9H5ClF3N3O2/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
OWGWOFAOQYFJGZ-UHFFFAOYSA-N
Compound name
3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

279.00223 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.00951 151.6
[M+Na]+ 301.99145 165.7
[M-H]- 277.99495 148.7
[M+NH4]+ 297.03605 167.5
[M+K]+ 317.96539 160.1
[M+H-H2O]+ 261.99949 143.1
[M+HCOO]- 324.00043 162.9
[M+CH3COO]- 338.01608 194.5
[M+Na-2H]- 299.97690 155.6
[M]+ 279.00168 153.3
[M]- 279.00278 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.