CID 135513268

(5s)-2-{[(1s)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5h)-one

Structural Information

Molecular Formula
C13H12F4N2OS
SMILES
C[C@@H](C1=CC=CC=C1F)N=C2NC(=O)[C@@](S2)(C)C(F)(F)F
InChI
InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
InChIKey
KNHNFKZUNFPPQE-MADCSZMMSA-N
Compound name
(5S)-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

320.06064 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06792 164.9
[M+Na]+ 343.04986 173.7
[M-H]- 319.05336 165.4
[M+NH4]+ 338.09446 182.1
[M+K]+ 359.02380 168.6
[M+H-H2O]+ 303.05790 155.6
[M+HCOO]- 365.05884 175.9
[M+CH3COO]- 379.07449 204.9
[M+Na-2H]- 341.03531 163.7
[M]+ 320.06009 159.7
[M]- 320.06119 159.7
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