CID 200278

1h-indole, 3-(ethylthio)-

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

CCSC1=CNC2=CC=CC=C21

InChI

InChI=1S/C10H11NS/c1-2-12-10-7-11-9-6-4-3-5-8(9)10/h3-7,11H,2H2,1H3

InChIKey

GVTSOZQVZDCGAQ-UHFFFAOYSA-N

Compound name

3-ethylsulfanyl-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 177.06122 Da
Monoisotopic Mass: 2.6
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]+	178.068496	134.4
[M+Na]+	200.050438	145.3
[M-H]-	176.053944	137.3
[M+NH4]+	195.095043	156.8
[M+K]+	216.024378	140.6
[M+H-H2O]+	160.058480	129.2
[M+HCOO]-	222.059421	153.1
[M+CH3COO]-	236.075071	148.6
[M+Na-2H]-	198.035886	139.4
[M]+	177.06067142	137.4
[M]-	177.06176858	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe