CID 300306

2,2-dimethylthietane 1,1-dioxide

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CC1(CCS1(=O)=O)C

InChI

InChI=1S/C5H10O2S/c1-5(2)3-4-8(5,6)7/h3-4H2,1-2H3

InChIKey

OKSSCBJEVRRKCH-UHFFFAOYSA-N

Compound name

2,2-dimethylthietane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 134.04015 Da
Monoisotopic Mass: 0.4
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]+	135.047426	118.1
[M+Na]+	157.029368	126.1
[M-H]-	133.032874	122.6
[M+NH4]+	152.073973	137.8
[M+K]+	173.003308	128.2
[M+H-H2O]+	117.037410	110.8
[M+HCOO]-	179.038351	135.7
[M+CH3COO]-	193.054001	172.6
[M+Na-2H]-	155.014816	124.1
[M]+	134.03960142	129.3
[M]-	134.04069858	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe