CID 864489

5-(trifluoromethyl)-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one

Structural Information

Molecular Formula
C11H9F3N2OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)C(F)(F)F
InChI
InChI=1S/C11H9F3N2OS/c12-11(13,14)10-15-8(17)7-5-3-1-2-4-6(5)18-9(7)16-10/h1-4H2,(H,15,16,17)
InChIKey
FRQPGEZXQNGIIY-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

274.03876 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04604 155.9
[M+Na]+ 297.02798 165.3
[M+NH4]+ 292.07258 162.0
[M+K]+ 313.00192 159.8
[M-H]- 273.03148 152.4
[M+Na-2H]- 295.01343 158.0
[M]+ 274.03821 156.4
[M]- 274.03931 156.4
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