CID 516379

(5s)-2-amino-5-[(1r)-1-(1h-indol-3-yl)ethyl]thiazol-4-one

Structural Information

Molecular Formula
C13H13N3OS
SMILES
C[C@@H]([C@H]1C(=O)N=C(S1)N)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C13H13N3OS/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1
InChIKey
OTSLEKLTZLRQOY-HQJQHLMTSA-N
Compound name
(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.07794 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.085216 157.0
[M+Na]+ 282.067158 167.5
[M-H]- 258.070664 162.0
[M+NH4]+ 277.111763 175.8
[M+K]+ 298.041098 162.2
[M+H-H2O]+ 242.075200 150.9
[M+HCOO]- 304.076141 174.1
[M+CH3COO]- 318.091791 169.4
[M+Na-2H]- 280.052606 156.5
[M]+ 259.07739142 158.0
[M]- 259.07848858 158.0
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.