CID 135566449

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

Structural Information

Molecular Formula
C15H19FN2O2S
SMILES
C[C@@H](C1=CC=C(C=C1)F)N=C2NC(=O)[C@](S2)(C)C(C)(C)O
InChI
InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1
InChIKey
HYVZYASDRIAOPU-BJOHPYRUSA-N
Compound name
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

310.1151 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12238 169.8
[M+Na]+ 333.10432 176.9
[M-H]- 309.10782 172.7
[M+NH4]+ 328.14892 186.8
[M+K]+ 349.07826 172.4
[M+H-H2O]+ 293.11236 163.4
[M+HCOO]- 355.11330 182.0
[M+CH3COO]- 369.12895 203.0
[M+Na-2H]- 331.08977 169.3
[M]+ 310.11455 168.3
[M]- 310.11565 168.3
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