CID 167539

Tert-butyl methanesulfonate

Structural Information

Molecular Formula

C₅H₁₂O₃S

SMILES

CC(C)(C)OS(=O)(=O)C

InChI

InChI=1S/C5H12O3S/c1-5(2,3)8-9(4,6)7/h1-4H3

InChIKey

KWZYUHDFABISCL-UHFFFAOYSA-N

Compound name

tert-butyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 169
Patents: 152.05072 Da
Monoisotopic Mass: 0.6
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]+	153.05800	129.1
[M+Na]+	175.03994	137.9
[M-H]-	151.04344	130.3
[M+NH4]+	170.08454	151.1
[M+K]+	191.01388	137.8
[M+H-H2O]+	135.04798	125.4
[M+HCOO]-	197.04892	145.9
[M+CH3COO]-	211.06457	172.3
[M+Na-2H]-	173.02539	134.8
[M]+	152.05017	134.0
[M]-	152.05127	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe