CID 44190033

1049093-43-7

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

CC1(CC(=O)CS(=O)(=O)C1)C

InChI

InChI=1S/C7H12O3S/c1-7(2)3-6(8)4-11(9,10)5-7/h3-5H2,1-2H3

InChIKey

RULWVKKLHBPNMJ-UHFFFAOYSA-N

Compound name

5,5-dimethyl-1,1-dioxothian-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.05072 Da
Monoisotopic Mass: 0.3
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	129.2
[M+Na]+	199.03994	138.4
[M-H]-	175.04344	133.4
[M+NH4]+	194.08454	154.0
[M+K]+	215.01388	137.2
[M+H-H2O]+	159.04798	126.2
[M+HCOO]-	221.04892	145.9
[M+CH3COO]-	235.06457	175.5
[M+Na-2H]-	197.02539	134.3
[M]+	176.05017	130.3
[M]-	176.05127	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe