CID 139595464

Bh 517-t1so2

Structural Information

Molecular Formula

C₁₅H₂₃NO₄S

SMILES

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

InChI

InChI=1S/C15H23NO4S/c1-2-4-12(16)15-13(17)7-11(8-14(15)18)10-5-3-6-21(19,20)9-10/h10-11,16-17H,2-9H2,1H3

InChIKey

ISTHBMFBYWKVPJ-UHFFFAOYSA-N

Compound name

2-butanimidoyl-5-(1,1-dioxothian-3-yl)-3-hydroxycyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 313.13477 Da
Monoisotopic Mass: 1.1
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]+	314.142046	168.8
[M+Na]+	336.123988	173.3
[M-H]-	312.127494	172.9
[M+NH4]+	331.168593	184.6
[M+K]+	352.097928	169.2
[M+H-H2O]+	296.132030	163.0
[M+HCOO]-	358.132971	180.2
[M+CH3COO]-	372.148621	203.7
[M+Na-2H]-	334.109436	167.2
[M]+	313.13422142	165.3
[M]-	313.13531858	165.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.