CID 51078

1-ethyl-1h-indole-3-thiol

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

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

InChI

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

InChIKey

BGJGSYKIRQMBSV-UHFFFAOYSA-N

Compound name

1-ethylindole-3-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 177.06122 Da
Monoisotopic Mass: 2.5
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]+	178.06850	134.0
[M+Na]+	200.05044	146.1
[M-H]-	176.05394	138.7
[M+NH4]+	195.09504	157.4
[M+K]+	216.02438	142.4
[M+H-H2O]+	160.05848	128.7
[M+HCOO]-	222.05942	154.1
[M+CH3COO]-	236.07507	149.2
[M+Na-2H]-	198.03589	138.6
[M]+	177.06067	139.2
[M]-	177.06177	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe