CID 23586154

(5r)-2-sulfanyl-5-[4-(trifluoromethyl)benzyl]-1,3-thiazol-4(5h)-one

Structural Information

Molecular Formula
C11H8F3NOS2
SMILES
C1=CC(=CC=C1C[C@@H]2C(=O)NC(=S)S2)C(F)(F)F
InChI
InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1
InChIKey
HBYVUUWMCCSRBI-MRVPVSSYSA-N
Compound name
(5R)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

290.99994 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.00722 156.9
[M+Na]+ 313.98916 166.6
[M-H]- 289.99266 157.2
[M+NH4]+ 309.03376 173.3
[M+K]+ 329.96310 159.5
[M+H-H2O]+ 273.99720 149.0
[M+HCOO]- 335.99814 162.9
[M+CH3COO]- 350.01379 193.6
[M+Na-2H]- 311.97461 153.8
[M]+ 290.99939 152.7
[M]- 291.00049 152.7
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