CID 154577571

119725-83-6

Structural Information

Molecular Formula

C₁₇H₂₇NO₆S

SMILES

CCC/C(=N\OCC)/C1=C(CC(CC1=O)(C2CCCS(=O)(=O)C2)O)O

InChI

InChI=1S/C17H27NO6S/c1-3-6-13(18-24-4-2)16-14(19)9-17(21,10-15(16)20)12-7-5-8-25(22,23)11-12/h12,19,21H,3-11H2,1-2H3/b18-13+

InChIKey

XJZOLYXZPUWXGQ-QGOAFFKASA-N

Compound name

5-(1,1-dioxothian-3-yl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3,5-dihydroxycyclohex-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 373.1559 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]+	374.163176	180.7
[M+Na]+	396.145118	184.7
[M-H]-	372.148624	184.4
[M+NH4]+	391.189723	195.8
[M+K]+	412.119058	182.1
[M+H-H2O]+	356.153160	175.3
[M+HCOO]-	418.154101	191.8
[M+CH3COO]-	432.169751	213.2
[M+Na-2H]-	394.130566	180.8
[M]+	373.15535142	181.3
[M]-	373.15644858	181.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.