CID 138400

Pentamethylene sulfone

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

C1CCS(=O)(=O)CC1

InChI

InChI=1S/C5H10O2S/c6-8(7)4-2-1-3-5-8/h1-5H2

InChIKey

BUGOPWGPQGYYGR-UHFFFAOYSA-N

Compound name

thiane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4687
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]+	135.04743	122.9
[M+Na]+	157.02937	130.2
[M-H]-	133.03287	126.5
[M+NH4]+	152.07397	146.9
[M+K]+	173.00331	129.2
[M+H-H2O]+	117.03741	118.7
[M+HCOO]-	179.03835	139.9
[M+CH3COO]-	193.05400	166.2
[M+Na-2H]-	155.01482	128.1
[M]+	134.03960	121.1
[M]-	134.04070	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe