CID 25747

Thietane 1-oxide

Structural Information

Molecular Formula

SMILES

C1CS(=O)C1

InChI

InChI=1S/C3H6OS/c4-5-2-1-3-5/h1-3H2

InChIKey

GINSRDSEEGBTJO-UHFFFAOYSA-N

Compound name

thietane 1-oxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3681
Patents: 90.01394 Da
Monoisotopic Mass: -0.6
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]+	91.021216	105.8
[M+Na]+	113.00316	112.4
[M-H]-	89.006664	109.8
[M+NH4]+	108.04776	123.3
[M+K]+	128.97710	115.0
[M+H-H2O]+	73.011200	96.1
[M+HCOO]-	135.01214	123.9
[M+CH3COO]-	149.02779	165.2
[M+Na-2H]-	110.98861	110.9
[M]+	90.013391	114.5
[M]-	90.014489	114.5

Literature stripe

literature stripe

Patent stripe

patents stripe