CID 742282

313249-33-1

Structural Information

Molecular Formula
C13H8F3N3O2S
SMILES
COC(=O)C1=NN2C(=CC(=NC2=C1)C3=CC=CS3)C(F)(F)F
InChI
InChI=1S/C13H8F3N3O2S/c1-21-12(20)8-6-11-17-7(9-3-2-4-22-9)5-10(13(14,15)16)19(11)18-8/h2-6H,1H3
InChIKey
FJCYYKPSSIHBMZ-UHFFFAOYSA-N
Compound name
methyl 5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

327.02893 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03621 168.2
[M+Na]+ 350.01815 181.3
[M-H]- 326.02165 170.5
[M+NH4]+ 345.06275 184.2
[M+K]+ 365.99209 176.8
[M+H-H2O]+ 310.02619 159.1
[M+HCOO]- 372.02713 182.1
[M+CH3COO]- 386.04278 202.9
[M+Na-2H]- 348.00360 168.4
[M]+ 327.02838 172.2
[M]- 327.02948 172.2
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

patents stripe