CID 513683

3-(6-bromopyridin-2-yl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C15H8BrClF4N2OS
SMILES
C1C(=O)N(C(S1)C2=C(C=CC(=C2F)Cl)C(F)(F)F)C3=NC(=CC=C3)Br
InChI
InChI=1S/C15H8BrClF4N2OS/c16-9-2-1-3-10(22-9)23-11(24)6-25-14(23)12-7(15(19,20)21)4-5-8(17)13(12)18/h1-5,14H,6H2
InChIKey
MDKNZWNTVMGCSU-UHFFFAOYSA-N
Compound name
3-(6-bromo-2-pyridinyl)-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.91653 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.92381 184.6
[M+Na]+ 476.90575 200.4
[M-H]- 452.90925 190.7
[M+NH4]+ 471.95035 199.1
[M+K]+ 492.87969 184.7
[M+H-H2O]+ 436.91379 181.2
[M+HCOO]- 498.91473 189.3
[M+CH3COO]- 512.93038 196.4
[M+Na-2H]- 474.89120 182.9
[M]+ 453.91598 202.2
[M]- 453.91708 202.2
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.