CID 135480770

Chembl3247561

Structural Information

Molecular Formula
C15H17N3O2S
SMILES
C[C@@H]([C@H]1C(=O)NC(=NCCO)S1)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C15H17N3O2S/c1-9(11-8-17-12-5-3-2-4-10(11)12)13-14(20)18-15(21-13)16-6-7-19/h2-5,8-9,13,17,19H,6-7H2,1H3,(H,16,18,20)/t9-,13+/m1/s1
InChIKey
RGZBGNYUUVQVLJ-RNCFNFMXSA-N
Compound name
(5S)-2-(2-hydroxyethylimino)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.10416 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11144 169.2
[M+Na]+ 326.09338 177.3
[M-H]- 302.09688 172.4
[M+NH4]+ 321.13798 185.4
[M+K]+ 342.06732 171.3
[M+H-H2O]+ 286.10142 162.8
[M+HCOO]- 348.10236 183.6
[M+CH3COO]- 362.11801 179.5
[M+Na-2H]- 324.07883 167.6
[M]+ 303.10361 169.2
[M]- 303.10471 169.2
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.