CID 160714

15421-88-2

Structural Information

Molecular Formula

C₁₇H₂₇NO₃S

SMILES

CCN(CC)CCOC(=O)C(C1CCCC1)(C2=CC=CS2)O

InChI

InChI=1S/C17H27NO3S/c1-3-18(4-2)11-12-21-16(19)17(20,14-8-5-6-9-14)15-10-7-13-22-15/h7,10,13-14,20H,3-6,8-9,11-12H2,1-2H3

InChIKey

ASXBIKGZCPZCAN-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 325.17117 Da
Monoisotopic Mass: 3.3
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]+	326.178446	183.1
[M+Na]+	348.160388	185.5
[M-H]-	324.163894	188.8
[M+NH4]+	343.204993	200.5
[M+K]+	364.134328	183.9
[M+H-H2O]+	308.168430	176.7
[M+HCOO]-	370.169371	198.3
[M+CH3COO]-	384.185021	206.9
[M+Na-2H]-	346.145836	179.7
[M]+	325.17062142	185.7
[M]-	325.17171858	185.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.