CID 282947

3-acetoxy-4-chlorotetrahydrothiophene 1,1-dioxide

Structural Information

Molecular Formula

C₆H₉ClO₄S

SMILES

CC(=O)OC1CS(=O)(=O)CC1Cl

InChI

InChI=1S/C6H9ClO4S/c1-4(8)11-6-3-12(9,10)2-5(6)7/h5-6H,2-3H2,1H3

InChIKey

RTTWIOWKOBUYCF-UHFFFAOYSA-N

Compound name

(4-chloro-1,1-dioxothiolan-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 211.99101 Da
Monoisotopic Mass: 0.0
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]+	212.998286	137.3
[M+Na]+	234.980228	147.5
[M-H]-	210.983734	141.8
[M+NH4]+	230.024833	161.4
[M+K]+	250.954168	145.1
[M+H-H2O]+	194.988270	135.1
[M+HCOO]-	256.989211	151.2
[M+CH3COO]-	271.004861	178.5
[M+Na-2H]-	232.965676	138.7
[M]+	211.99046142	142.2
[M]-	211.99155858	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe