CID 16728911

Chembl225747

Structural Information

Molecular Formula
C20H12F5N3OS
SMILES
C1C(=O)N(C(S1)C2=C(C=CC=C2F)F)C3=NC(=CC(=N3)C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C20H12F5N3OS/c21-12-7-4-8-13(22)17(12)18-28(16(29)10-30-18)19-26-14(11-5-2-1-3-6-11)9-15(27-19)20(23,24)25/h1-9,18H,10H2
InChIKey
VDQQCNCLLBAFKS-UHFFFAOYSA-N
Compound name
2-(2,6-difluorophenyl)-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.06213 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06941 198.2
[M+Na]+ 460.05135 209.6
[M-H]- 436.05485 201.6
[M+NH4]+ 455.09595 206.0
[M+K]+ 476.02529 200.3
[M+H-H2O]+ 420.05939 183.7
[M+HCOO]- 482.06033 205.8
[M+CH3COO]- 496.07598 206.0
[M+Na-2H]- 458.03680 193.8
[M]+ 437.06158 193.6
[M]- 437.06268 193.6
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

No patent data available for this compound.