CID 3076999

2-(5-hexyloxy-1h-indol-2-ylthio)-2-phenylpropanol

Structural Information

Molecular Formula

C₂₃H₂₉NO₂S

SMILES

CCCCCCOC1=CC2=C(C=C1)NC(=C2)SC(C)(CO)C3=CC=CC=C3

InChI

InChI=1S/C23H29NO2S/c1-3-4-5-9-14-26-20-12-13-21-18(15-20)16-22(24-21)27-23(2,17-25)19-10-7-6-8-11-19/h6-8,10-13,15-16,24-25H,3-5,9,14,17H2,1-2H3

InChIKey

UKXKKLXPRFBSJG-UHFFFAOYSA-N

Compound name

2-[(5-hexoxy-1H-indol-2-yl)sulfanyl]-2-phenylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 383.1919 Da
Monoisotopic Mass: 6.2
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]+	384.199176	195.3
[M+Na]+	406.181118	201.9
[M-H]-	382.184624	198.6
[M+NH4]+	401.225723	208.0
[M+K]+	422.155058	194.4
[M+H-H2O]+	366.189160	187.7
[M+HCOO]-	428.190101	208.4
[M+CH3COO]-	442.205751	213.9
[M+Na-2H]-	404.166566	196.2
[M]+	383.19135142	200.8
[M]-	383.19244858	200.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe