CID 12426775

61524-35-4

Structural Information

Molecular Formula

C₇H₁₄O₃S

SMILES

CC(C)(C)C(=O)CS(=O)(=O)C

InChI

InChI=1S/C7H14O3S/c1-7(2,3)6(8)5-11(4,9)10/h5H2,1-4H3

InChIKey

BIWGATANNPMMBP-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1-methylsulfonylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 178.06636 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]+	179.07364	136.0
[M+Na]+	201.05558	144.0
[M-H]-	177.05908	136.9
[M+NH4]+	196.10018	156.8
[M+K]+	217.02952	143.2
[M+H-H2O]+	161.06362	132.1
[M+HCOO]-	223.06456	151.3
[M+CH3COO]-	237.08021	178.2
[M+Na-2H]-	199.04103	139.7
[M]+	178.06581	140.3
[M]-	178.06691	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe