CID 16728910

Chembl375705

Structural Information

Molecular Formula
C20H12ClF4N3OS
SMILES
C1C(=O)N(C(S1)C2=C(C=CC=C2Cl)F)C3=NC(=CC(=N3)C(F)(F)F)C4=CC=CC=C4
InChI
InChI=1S/C20H12ClF4N3OS/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
UBDZBBMFIIZXMH-UHFFFAOYSA-N
Compound name
2-(2-chloro-6-fluorophenyl)-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

453.03256 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.03984 200.5
[M+Na]+ 476.02178 212.4
[M-H]- 452.02528 205.1
[M+NH4]+ 471.06638 208.6
[M+K]+ 491.99572 202.5
[M+H-H2O]+ 436.02982 187.0
[M+HCOO]- 498.03076 204.5
[M+CH3COO]- 512.04641 208.5
[M+Na-2H]- 474.00723 196.3
[M]+ 453.03201 199.2
[M]- 453.03311 199.2
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.