CID 198921

3512-32-1

Structural Information

Molecular Formula

C₂₀H₂₃NO₃S

SMILES

CCN(CC)CC#CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O

InChI

InChI=1S/C20H23NO3S/c1-3-21(4-2)14-8-9-15-24-19(22)20(23,18-13-10-16-25-18)17-11-6-5-7-12-17/h5-7,10-13,16,23H,3-4,14-15H2,1-2H3

InChIKey

YDVLSGWXSXZBLZ-UHFFFAOYSA-N

Compound name

4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 357.13986 Da
Monoisotopic Mass: 3.2
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]+	358.147136	198.7
[M+Na]+	380.129078	205.5
[M-H]-	356.132584	202.7
[M+NH4]+	375.173683	211.4
[M+K]+	396.103018	200.0
[M+H-H2O]+	340.137120	185.0
[M+HCOO]-	402.138061	209.6
[M+CH3COO]-	416.153711	216.7
[M+Na-2H]-	378.114526	196.0
[M]+	357.13931142	197.1
[M]-	357.14040858	197.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.