CID 3069910

85462-93-7

Structural Information

Molecular Formula

C₂₀H₂₇NO₄S

SMILES

COC1=C(C=C(C=C1)CCNCC(COC2=CSC3=C2CCC3)O)OC

InChI

InChI=1S/C20H27NO4S/c1-23-17-7-6-14(10-18(17)24-2)8-9-21-11-15(22)12-25-19-13-26-20-5-3-4-16(19)20/h6-7,10,13,15,21-22H,3-5,8-9,11-12H2,1-2H3

InChIKey

BIVDQKSAGWGEFN-UHFFFAOYSA-N

Compound name

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-3-yloxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.16608 Da
Monoisotopic Mass: 3.1
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]+	378.173356	190.2
[M+Na]+	400.155298	195.1
[M-H]-	376.158804	196.2
[M+NH4]+	395.199903	206.4
[M+K]+	416.129238	191.5
[M+H-H2O]+	360.163340	183.9
[M+HCOO]-	422.164281	206.8
[M+CH3COO]-	436.179931	216.3
[M+Na-2H]-	398.140746	187.5
[M]+	377.16553142	196.8
[M]-	377.16662858	196.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.