CID 52554

73816-49-6

Structural Information

Molecular Formula

C₁₂H₁₆N₂S

SMILES

C1=CC=C2C(=C1)C(=CN2)CCNCCS

InChI

InChI=1S/C12H16N2S/c15-8-7-13-6-5-10-9-14-12-4-2-1-3-11(10)12/h1-4,9,13-15H,5-8H2

InChIKey

LRGGVDOTAUCDLR-UHFFFAOYSA-N

Compound name

2-[2-(1H-indol-3-yl)ethylamino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 220.10342 Da
Monoisotopic Mass: 2.3
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]+	221.11070	146.3
[M+Na]+	243.09264	155.3
[M-H]-	219.09614	148.6
[M+NH4]+	238.13724	166.5
[M+K]+	259.06658	149.9
[M+H-H2O]+	203.10068	140.2
[M+HCOO]-	265.10162	165.3
[M+CH3COO]-	279.11727	159.0
[M+Na-2H]-	241.07809	151.0
[M]+	220.10287	149.2
[M]-	220.10397	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe