CID 2736142

174842-48-9

Structural Information

Molecular Formula
C10H4F6N4S
SMILES
CSC1=NN2C(=CC(=NC2=C1C#N)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C10H4F6N4S/c1-21-8-4(3-17)7-18-5(9(11,12)13)2-6(10(14,15)16)20(7)19-8/h2H,1H3
InChIKey
VCKIBRTVNGRWOF-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.00607 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.01335 159.9
[M+Na]+ 348.99529 173.9
[M-H]- 324.99879 154.0
[M+NH4]+ 344.03989 172.2
[M+K]+ 364.96923 169.0
[M+H-H2O]+ 309.00333 141.9
[M+HCOO]- 371.00427 165.1
[M+CH3COO]- 385.01992 214.8
[M+Na-2H]- 346.98074 160.9
[M]+ 326.00552 152.9
[M]- 326.00662 152.9
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