CID 20229373

89211-29-0

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

C1CS(=O)CCC1O

InChI

InChI=1S/C5H10O2S/c6-5-1-3-8(7)4-2-5/h5-6H,1-4H2

InChIKey

SCLZSKSUHKAOBE-UHFFFAOYSA-N

Compound name

1-oxothian-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 134.04015 Da
Monoisotopic Mass: -0.9
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]+	135.047426	123.8
[M+Na]+	157.029368	130.5
[M-H]-	133.032874	126.0
[M+NH4]+	152.073973	145.4
[M+K]+	173.003308	128.8
[M+H-H2O]+	117.037410	119.2
[M+HCOO]-	179.038351	139.1
[M+CH3COO]-	193.054001	165.9
[M+Na-2H]-	155.014816	126.6
[M]+	134.03960142	120.9
[M]-	134.04069858	120.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe