CID 13273782

65973-24-2

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

C1CS(=O)CCC12OCCO2

InChI

InChI=1S/C7H12O3S/c8-11-5-1-7(2-6-11)9-3-4-10-7/h1-6H2

InChIKey

NMEVGMCVYMNMOM-UHFFFAOYSA-N

Compound name

1,4-dioxa-8lambda4-thiaspiro[4.5]decane 8-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 176.05072 Da
Monoisotopic Mass: -0.8
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]+	177.05800	132.8
[M+Na]+	199.03994	139.6
[M-H]-	175.04344	139.5
[M+NH4]+	194.08454	154.8
[M+K]+	215.01388	141.0
[M+H-H2O]+	159.04798	128.9
[M+HCOO]-	221.04892	147.3
[M+CH3COO]-	235.06457	146.5
[M+Na-2H]-	197.02539	137.9
[M]+	176.05017	131.5
[M]-	176.05127	131.5

Literature stripe

literature stripe

Patent stripe

patents stripe