CID 5274866

Chembl180687

Structural Information

Molecular Formula

C₁₈H₃₁NO₃S

SMILES

CC1C(=C(C(=O)S1)C)OCCCCCCCCN2CCOCC2

InChI

InChI=1S/C18H31NO3S/c1-15-17(16(2)23-18(15)20)22-12-8-6-4-3-5-7-9-19-10-13-21-14-11-19/h16H,3-14H2,1-2H3

InChIKey

JTJFDAIRIXTDHP-UHFFFAOYSA-N

Compound name

2,4-dimethyl-3-(8-morpholin-4-yloctoxy)-2H-thiophen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 341.20245 Da
Monoisotopic Mass: 3.4
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]+	342.209726	184.3
[M+Na]+	364.191668	188.2
[M-H]-	340.195174	188.8
[M+NH4]+	359.236273	197.7
[M+K]+	380.165608	185.5
[M+H-H2O]+	324.199710	176.7
[M+HCOO]-	386.200651	196.1
[M+CH3COO]-	400.216301	210.3
[M+Na-2H]-	362.177116	179.9
[M]+	341.20190142	188.1
[M]-	341.20299858	188.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.