CID 3053823

70447-25-5

Structural Information

Molecular Formula

C₁₂H₁₁NS

SMILES

C=CN1C=C(C2=CC=CC=C21)SC=C

InChI

InChI=1S/C12H11NS/c1-3-13-9-12(14-4-2)10-7-5-6-8-11(10)13/h3-9H,1-2H2

InChIKey

MLKWTDGMRZIFGM-UHFFFAOYSA-N

Compound name

1-ethenyl-3-ethenylsulfanylindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 201.06122 Da
Monoisotopic Mass: 3.6
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]+	202.06850	141.6
[M+Na]+	224.05044	153.4
[M-H]-	200.05394	145.9
[M+NH4]+	219.09504	163.8
[M+K]+	240.02438	148.0
[M+H-H2O]+	184.05848	136.0
[M+HCOO]-	246.05942	161.4
[M+CH3COO]-	260.07507	155.9
[M+Na-2H]-	222.03589	145.1
[M]+	201.06067	146.0
[M]-	201.06177	146.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.