CID 12300315

Thietan-3-one

Structural Information

Molecular Formula

SMILES

C1C(=O)CS1

InChI

InChI=1S/C3H4OS/c4-3-1-5-2-3/h1-2H2

InChIKey

DQOHDRDDPZNSQI-UHFFFAOYSA-N

Compound name

thietan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 487
Patents: 87.99828 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]+	89.005556	105.4
[M+Na]+	110.98750	112.1
[M-H]-	86.991004	109.4
[M+NH4]+	106.03210	122.9
[M+K]+	126.96144	114.7
[M+H-H2O]+	70.995540	95.7
[M+HCOO]-	132.99648	123.6
[M+CH3COO]-	147.01213	165.1
[M+Na-2H]-	108.97295	110.5
[M]+	87.997731	114.1
[M]-	87.998829	114.1

Literature stripe

literature stripe

Patent stripe

patents stripe