CID 23532951

494210-61-6

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

C1CS(=O)(=O)CCC1C=O

InChI

InChI=1S/C6H10O3S/c7-5-6-1-3-10(8,9)4-2-6/h5-6H,1-4H2

InChIKey

MKNUBLDIUFQXPI-UHFFFAOYSA-N

Compound name

1,1-dioxothiane-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 162.03506 Da
Monoisotopic Mass: -0.4
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]+	163.042336	128.3
[M+Na]+	185.024278	136.3
[M-H]-	161.027784	132.0
[M+NH4]+	180.068883	151.4
[M+K]+	200.998218	134.9
[M+H-H2O]+	145.032320	124.2
[M+HCOO]-	207.033261	145.4
[M+CH3COO]-	221.048911	171.5
[M+Na-2H]-	183.009726	132.7
[M]+	162.03451142	128.1
[M]-	162.03560858	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe