CID 12332015

62826-94-2

Structural Information

Molecular Formula

C₉H₁₄O₅S

SMILES

CCOC(=O)C1CCS(=O)(=O)CCC1=O

InChI

InChI=1S/C9H14O5S/c1-2-14-9(11)7-3-5-15(12,13)6-4-8(7)10/h7H,2-6H2,1H3

InChIKey

UVBYPQPUPNIYMO-UHFFFAOYSA-N

Compound name

ethyl 1,1,5-trioxothiepane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.0562 Da
Monoisotopic Mass: -0.1
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]+	235.06348	145.8
[M+Na]+	257.04542	152.6
[M+NH4]+	252.09002	152.5
[M+K]+	273.01936	147.2
[M-H]-	233.04892	144.8
[M+Na-2H]-	255.03087	149.3
[M]+	234.05565	146.7
[M]-	234.05675	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.