CID 135418940

284028-89-3

Structural Information

Molecular Formula
C14H11F3N2OS
SMILES
C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKey
KLGQSVMIPOVQAX-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

219
References

1861
Patents

312.0544 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06168 165.4
[M+Na]+ 335.04362 174.9
[M-H]- 311.04712 165.0
[M+NH4]+ 330.08822 178.3
[M+K]+ 351.01756 167.5
[M+H-H2O]+ 295.05166 154.9
[M+HCOO]- 357.05260 173.2
[M+CH3COO]- 371.06825 174.7
[M+Na-2H]- 333.02907 168.4
[M]+ 312.05385 160.1
[M]- 312.05495 160.1
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