CID 29610

19456-19-0

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

C1CCC2C(C1)OS(=O)O2

InChI

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

InChIKey

FKYAVRCOLQKIBY-UHFFFAOYSA-N

Compound name

3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 340
Patents: 162.03506 Da
Monoisotopic Mass: 1.3
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	128.0
[M+Na]+	185.024278	135.7
[M-H]-	161.027784	133.7
[M+NH4]+	180.068883	149.7
[M+K]+	200.998218	137.0
[M+H-H2O]+	145.032320	124.3
[M+HCOO]-	207.033261	142.7
[M+CH3COO]-	221.048911	171.6
[M+Na-2H]-	183.009726	132.8
[M]+	162.03451142	128.4
[M]-	162.03560858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe