CID 188830

Spirobrassinin

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS₂

SMILES

CSC1=NC[C@@]2(S1)C3=CC=CC=C3NC2=O

InChI

InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14)/t11-/m1/s1

InChIKey

FUHQSEOSBHASCH-LLVKDONJSA-N

Compound name

(3S)-2'-methylsulfanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 20
Patents: 250.02345 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.030726	151.6
[M+Na]+	273.012668	163.8
[M-H]-	249.016174	155.3
[M+NH4]+	268.057273	174.2
[M+K]+	288.986608	158.6
[M+H-H2O]+	233.020710	147.6
[M+HCOO]-	295.021651	162.2
[M+CH3COO]-	309.037301	164.3
[M+Na-2H]-	270.998116	152.5
[M]+	250.02290142	153.6
[M]-	250.02399858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe