CID 21719919

Ethyl isopropyl sulfone

Structural Information

Molecular Formula

C₅H₁₂O₂S

SMILES

CCS(=O)(=O)C(C)C

InChI

InChI=1S/C5H12O2S/c1-4-8(6,7)5(2)3/h5H,4H2,1-3H3

InChIKey

RDKKQZIFDSEMNU-UHFFFAOYSA-N

Compound name

2-ethylsulfonylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2636
Patents: 136.0558 Da
Monoisotopic Mass: 0.8
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]+	137.063076	125.3
[M+Na]+	159.045018	133.6
[M-H]-	135.048524	126.3
[M+NH4]+	154.089623	147.9
[M+K]+	175.018958	133.1
[M+H-H2O]+	119.053060	121.3
[M+HCOO]-	181.054001	142.3
[M+CH3COO]-	195.069651	171.4
[M+Na-2H]-	157.030466	128.9
[M]+	136.05525142	128.7
[M]-	136.05634858	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe