CID 10059709

Chembl1814827

Structural Information

Molecular Formula

C₁₀H₁₅NO₃S

SMILES

CCCC(=O)CC(=O)N[C@H]1CCSC1=O

InChI

InChI=1S/C10H15NO3S/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1

InChIKey

CBTLHSMHNIHVBP-QMMMGPOBSA-N

Compound name

3-oxo-N-[(3S)-2-oxothiolan-3-yl]hexanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 229.07727 Da
Monoisotopic Mass: 0.9
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]+	230.08455	153.0
[M+Na]+	252.06649	158.1
[M-H]-	228.06999	156.1
[M+NH4]+	247.11109	172.7
[M+K]+	268.04043	156.2
[M+H-H2O]+	212.07453	147.2
[M+HCOO]-	274.07547	169.8
[M+CH3COO]-	288.09112	189.4
[M+Na-2H]-	250.05194	150.9
[M]+	229.07672	153.9
[M]-	229.07782	153.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.