CID 135480769

Chembl3247560

Structural Information

Molecular Formula
C15H17N3OS
SMILES
CCN=C1NC(=O)[C@@H](S1)[C@H](C)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C15H17N3OS/c1-3-16-15-18-14(19)13(20-15)9(2)11-8-17-12-7-5-4-6-10(11)12/h4-9,13,17H,3H2,1-2H3,(H,16,18,19)/t9-,13+/m1/s1
InChIKey
DQODGGMQQPACDI-RNCFNFMXSA-N
Compound name
(5S)-2-ethylimino-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

287.10922 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.11650 166.5
[M+Na]+ 310.09844 175.4
[M-H]- 286.10194 171.2
[M+NH4]+ 305.14304 184.3
[M+K]+ 326.07238 169.7
[M+H-H2O]+ 270.10648 160.0
[M+HCOO]- 332.10742 182.3
[M+CH3COO]- 346.12307 177.8
[M+Na-2H]- 308.08389 165.0
[M]+ 287.10867 167.0
[M]- 287.10977 167.0
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.