CID 89445839

2138022-33-8

Structural Information

Molecular Formula

C₇H₁₀O₂S

SMILES

C#CC1CCCS(=O)(=O)C1

InChI

InChI=1S/C7H10O2S/c1-2-7-4-3-5-10(8,9)6-7/h1,7H,3-6H2

InChIKey

NBBRRAZAQSKLLG-UHFFFAOYSA-N

Compound name

3-ethynylthiane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 158.04015 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]+	159.04743	126.6
[M+Na]+	181.02937	137.2
[M+NH4]+	176.07397	133.1
[M+K]+	197.00331	125.7
[M-H]-	157.03287	120.1
[M+Na-2H]-	179.01482	130.0
[M]+	158.03960	125.9
[M]-	158.04070	125.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe