CID 45791255

194152-05-1

Structural Information

Molecular Formula

C₅H₁₀O₃S

SMILES

C1CS(=O)(=O)CCC1O

InChI

InChI=1S/C5H10O3S/c6-5-1-3-9(7,8)4-2-5/h5-6H,1-4H2

InChIKey

JABSMKPYEZTJTE-UHFFFAOYSA-N

Compound name

1,1-dioxothian-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 260
Patents: 150.03506 Da
Monoisotopic Mass: -0.5
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]+	151.04234	128.1
[M+Na]+	173.02428	138.0
[M+NH4]+	168.06888	137.9
[M+K]+	188.99822	129.6
[M-H]-	149.02778	128.7
[M+Na-2H]-	171.00973	133.5
[M]+	150.03451	130.0
[M]-	150.03561	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe