CID 2809241

Maybridge3_001489

Structural Information

Molecular Formula

C₁₇H₁₈N₂OS

SMILES

C1=CC=C2C(=C1)C=CN2CC(CSC3=CC=CC=C3N)O

InChI

InChI=1S/C17H18N2OS/c18-15-6-2-4-8-17(15)21-12-14(20)11-19-10-9-13-5-1-3-7-16(13)19/h1-10,14,20H,11-12,18H2

InChIKey

JWBDZYWSSBZJLM-UHFFFAOYSA-N

Compound name

1-(2-aminophenyl)sulfanyl-3-indol-1-ylpropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 298.11398 Da
Monoisotopic Mass: 2.8
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]+	299.121256	167.3
[M+Na]+	321.103198	175.8
[M-H]-	297.106704	172.4
[M+NH4]+	316.147803	183.6
[M+K]+	337.077138	169.4
[M+H-H2O]+	281.111240	160.0
[M+HCOO]-	343.112181	184.6
[M+CH3COO]-	357.127831	178.5
[M+Na-2H]-	319.088646	169.3
[M]+	298.11343142	169.6
[M]-	298.11452858	169.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.