CID 87242

Thiepan-2-one

Structural Information

Molecular Formula

SMILES

C1CCC(=O)SCC1

InChI

InChI=1S/C6H10OS/c7-6-4-2-1-3-5-8-6/h1-5H2

InChIKey

UCUOVADUXMCWOM-UHFFFAOYSA-N

Compound name

thiepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 344
Patents: 130.04524 Da
Monoisotopic Mass: 1.4
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]+	131.05252	122.2
[M+Na]+	153.03446	125.5
[M-H]-	129.03796	126.2
[M+NH4]+	148.07906	142.6
[M+K]+	169.00840	128.7
[M+H-H2O]+	113.04250	117.8
[M+HCOO]-	175.04344	137.6
[M+CH3COO]-	189.05909	171.1
[M+Na-2H]-	151.01991	125.0
[M]+	130.04469	116.3
[M]-	130.04579	116.3

Literature stripe

literature stripe

Patent stripe

patents stripe