CID 15899

Tert-butyl sulfone

Structural Information

Molecular Formula

C₈H₁₈O₂S

SMILES

CC(C)(C)S(=O)(=O)C(C)(C)C

InChI

InChI=1S/C8H18O2S/c1-7(2,3)11(9,10)8(4,5)6/h1-6H3

InChIKey

SPJQDMKTFSPPLO-UHFFFAOYSA-N

Compound name

2-tert-butylsulfonyl-2-methylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 620
Patents: 178.10275 Da
Monoisotopic Mass: 1.6
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]+	179.110026	138.2
[M+Na]+	201.091968	146.3
[M-H]-	177.095474	139.2
[M+NH4]+	196.136573	159.4
[M+K]+	217.065908	145.5
[M+H-H2O]+	161.100010	134.8
[M+HCOO]-	223.100951	152.3
[M+CH3COO]-	237.116601	179.3
[M+Na-2H]-	199.077416	143.4
[M]+	178.10220142	142.1
[M]-	178.10329858	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe