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 153.8
[M+Na]+ 297.02798 165.8
[M-H]- 273.03148 152.2
[M+NH4]+ 292.07258 171.8
[M+K]+ 313.00192 159.5
[M+H-H2O]+ 257.03602 145.7
[M+HCOO]- 319.03696 163.4
[M+CH3COO]- 333.05261 165.0
[M+Na-2H]- 295.01343 157.2
[M]+ 274.03821 151.5
[M]- 274.03931 151.5
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