CID 363006

Nsc627545

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₂S

SMILES

CC(=O)SCCC1C2=C(CCN1O)C3=CC=CC=C3N2

InChI

InChI=1S/C15H18N2O2S/c1-10(18)20-9-7-14-15-12(6-8-17(14)19)11-4-2-3-5-13(11)16-15/h2-5,14,16,19H,6-9H2,1H3

InChIKey

WFVXEFBRWNUGOG-UHFFFAOYSA-N

Compound name

S-[2-(2-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)ethyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.1089 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]+	291.116176	165.3
[M+Na]+	313.098118	174.0
[M-H]-	289.101624	165.5
[M+NH4]+	308.142723	181.9
[M+K]+	329.072058	168.1
[M+H-H2O]+	273.106160	159.2
[M+HCOO]-	335.107101	176.0
[M+CH3COO]-	349.122751	175.5
[M+Na-2H]-	311.083566	166.4
[M]+	290.10835142	167.0
[M]-	290.10944858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.