CID 14111

5-mercaptotryptamine

Structural Information

Molecular Formula

C₁₀H₁₂N₂S

SMILES

C1=CC2=C(C=C1S)C(=CN2)CCN

InChI

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

InChIKey

IUQLRJYCXCDFAC-UHFFFAOYSA-N

Compound name

3-(2-aminoethyl)-1H-indole-5-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.07211 Da
Monoisotopic Mass: 0.7
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	138.1
[M+Na]+	215.06133	148.8
[M-H]-	191.06483	140.6
[M+NH4]+	210.10593	159.4
[M+K]+	231.03527	143.6
[M+H-H2O]+	175.06937	132.7
[M+HCOO]-	237.07031	157.0
[M+CH3COO]-	251.08596	151.7
[M+Na-2H]-	213.04678	142.0
[M]+	192.07156	139.7
[M]-	192.07266	139.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.