CID 70483

2,4-dimethylsulfolane

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CC1CC(S(=O)(=O)C1)C

InChI

InChI=1S/C6H12O2S/c1-5-3-6(2)9(7,8)4-5/h5-6H,3-4H2,1-2H3

InChIKey

WKFQMDFSDQFAIC-UHFFFAOYSA-N

Compound name

2,4-dimethylthiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 4788
Patents: 148.0558 Da
Monoisotopic Mass: 1.0
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]+	149.063076	125.9
[M+Na]+	171.045018	135.8
[M-H]-	147.048524	130.4
[M+NH4]+	166.089623	152.0
[M+K]+	187.018958	134.5
[M+H-H2O]+	131.053060	122.7
[M+HCOO]-	193.054001	144.7
[M+CH3COO]-	207.069651	171.2
[M+Na-2H]-	169.030466	128.3
[M]+	148.05525142	127.5
[M]-	148.05634858	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe