CID 3045051

58137-32-9

Structural Information

Molecular Formula

C₁₁H₁₅NO₃S

SMILES

C1=CSC(=C1)C(=O)CCC(=O)NCCCO

InChI

InChI=1S/C11H15NO3S/c13-7-2-6-12-11(15)5-4-9(14)10-3-1-8-16-10/h1,3,8,13H,2,4-7H2,(H,12,15)

InChIKey

DXOBDKRICXTJTA-UHFFFAOYSA-N

Compound name

N-(3-hydroxypropyl)-4-oxo-4-thiophen-2-ylbutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 241.07727 Da
Monoisotopic Mass: 0.5
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]+	242.08455	156.3
[M+Na]+	264.06649	161.4
[M-H]-	240.06999	158.1
[M+NH4]+	259.11109	174.7
[M+K]+	280.04043	158.5
[M+H-H2O]+	224.07453	149.9
[M+HCOO]-	286.07547	174.0
[M+CH3COO]-	300.09112	188.8
[M+Na-2H]-	262.05194	155.6
[M]+	241.07672	158.7
[M]-	241.07782	158.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.