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]+ 260.08522 157.0
[M+Na]+ 282.06716 167.5
[M-H]- 258.07066 162.0
[M+NH4]+ 277.11176 175.8
[M+K]+ 298.04110 162.2
[M+H-H2O]+ 242.07520 150.9
[M+HCOO]- 304.07614 174.1
[M+CH3COO]- 318.09179 169.4
[M+Na-2H]- 280.05261 156.5
[M]+ 259.07739 158.0
[M]- 259.07849 158.1
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.