CID 37300

Indole, 1-acetyl-3-(2-amino-1-benzylthioethyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₀N₂OS

SMILES

CC(=O)N1C=C(C2=CC=CC=C21)C(CN)SCC3=CC=CC=C3

InChI

InChI=1S/C19H20N2OS/c1-14(22)21-12-17(16-9-5-6-10-18(16)21)19(11-20)23-13-15-7-3-2-4-8-15/h2-10,12,19H,11,13,20H2,1H3

InChIKey

VHNXNUDEWCGLBP-UHFFFAOYSA-N

Compound name

1-[3-(2-amino-1-benzylsulfanylethyl)indol-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 324.12964 Da
Monoisotopic Mass: 2.9
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]+	325.136916	177.2
[M+Na]+	347.118858	185.1
[M-H]-	323.122364	183.4
[M+NH4]+	342.163463	193.0
[M+K]+	363.092798	179.1
[M+H-H2O]+	307.126900	169.4
[M+HCOO]-	369.127841	194.4
[M+CH3COO]-	383.143491	188.0
[M+Na-2H]-	345.104306	177.3
[M]+	324.12909142	180.6
[M]-	324.13018858	180.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.