CID 655493

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

Structural Information

Molecular Formula
C14H8F3N3O2
SMILES
C1=CC=C(C=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H8F3N3O2/c15-14(16,17)11-6-9(8-4-2-1-3-5-8)18-12-7-10(13(21)22)19-20(11)12/h1-7H,(H,21,22)
InChIKey
ATBJQBRIAPZDIC-UHFFFAOYSA-N
Compound name
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

25
Patents

307.05685 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06413 164.9
[M+Na]+ 330.04607 176.5
[M-H]- 306.04957 164.8
[M+NH4]+ 325.09067 177.9
[M+K]+ 346.02001 170.5
[M+H-H2O]+ 290.05411 153.9
[M+HCOO]- 352.05505 180.4
[M+CH3COO]- 366.07070 200.4
[M+Na-2H]- 328.03152 169.5
[M]+ 307.05630 163.6
[M]- 307.05740 163.6
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

patents stripe