CID 51079

1h-indole, 3-(ethenylthio)-1-ethyl-

Structural Information

Molecular Formula

C₁₂H₁₃NS

SMILES

CCN1C=C(C2=CC=CC=C21)SC=C

InChI

InChI=1S/C12H13NS/c1-3-13-9-12(14-4-2)10-7-5-6-8-11(10)13/h4-9H,2-3H2,1H3

InChIKey

VQLZUGJUQPGYRZ-UHFFFAOYSA-N

Compound name

3-ethenylsulfanyl-1-ethylindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.07687 Da
Monoisotopic Mass: 3.3
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]+	204.08415	142.4
[M+Na]+	226.06609	153.9
[M-H]-	202.06959	146.7
[M+NH4]+	221.11069	164.6
[M+K]+	242.04003	149.1
[M+H-H2O]+	186.07413	136.8
[M+HCOO]-	248.07507	162.0
[M+CH3COO]-	262.09072	156.7
[M+Na-2H]-	224.05154	145.9
[M]+	203.07632	147.5
[M]-	203.07742	147.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.