CID 2049518

61021-52-1

Structural Information

Molecular Formula

C₁₀H₁₂N₂S

SMILES

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

InChI

InChI=1S/C10H12N2S/c11-5-6-13-10-7-12-9-4-2-1-3-8(9)10/h1-4,7,12H,5-6,11H2

InChIKey

RZCPVVSHZUUUCW-UHFFFAOYSA-N

Compound name

2-(1H-indol-3-ylsulfanyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 192.07211 Da
Monoisotopic Mass: 1.2
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]+	193.07939	137.7
[M+Na]+	215.06133	147.6
[M-H]-	191.06483	139.8
[M+NH4]+	210.10593	158.8
[M+K]+	231.03527	142.4
[M+H-H2O]+	175.06937	132.0
[M+HCOO]-	237.07031	156.7
[M+CH3COO]-	251.08596	151.0
[M+Na-2H]-	213.04678	142.4
[M]+	192.07156	138.9
[M]-	192.07266	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe