CID 139595765

Bh 517-t1so

Structural Information

Molecular Formula

C₁₅H₂₃NO₃S

SMILES

CCCC(=N)C1=C(CC(CC1=O)C2CCCS(=O)C2)O

InChI

InChI=1S/C15H23NO3S/c1-2-4-12(16)15-13(17)7-11(8-14(15)18)10-5-3-6-20(19)9-10/h10-11,16-17H,2-9H2,1H3

InChIKey

KLBKPSHYURKCMK-UHFFFAOYSA-N

Compound name

2-butanimidoyl-3-hydroxy-5-(1-oxothian-3-yl)cyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 297.13986 Da
Monoisotopic Mass: 0.7
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]+	298.147136	167.7
[M+Na]+	320.129078	171.3
[M-H]-	296.132584	171.8
[M+NH4]+	315.173683	182.3
[M+K]+	336.103018	166.8
[M+H-H2O]+	280.137120	161.0
[M+HCOO]-	342.138061	178.8
[M+CH3COO]-	356.153711	202.6
[M+Na-2H]-	318.114526	164.2
[M]+	297.13931142	163.0
[M]-	297.14040858	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.