CID 57466

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

Structural Information

Molecular Formula

C₁₂H₁₅NS

SMILES

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

InChI

InChI=1S/C12H15NS/c1-3-13-9-12(14-4-2)10-7-5-6-8-11(10)13/h5-9H,3-4H2,1-2H3

InChIKey

CACKJCYLFIPFCE-UHFFFAOYSA-N

Compound name

1-ethyl-3-ethylsulfanylindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.09251 Da
Monoisotopic Mass: 3.2
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]+	206.099786	143.2
[M+Na]+	228.081728	154.4
[M-H]-	204.085234	147.5
[M+NH4]+	223.126333	165.4
[M+K]+	244.055668	150.2
[M+H-H2O]+	188.089770	137.5
[M+HCOO]-	250.090711	162.7
[M+CH3COO]-	264.106361	157.5
[M+Na-2H]-	226.067176	146.8
[M]+	205.09196142	149.0
[M]-	205.09305858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.