CID 15953

Butyl methanesulfonate

Structural Information

Molecular Formula

C₅H₁₂O₃S

SMILES

CCCCOS(=O)(=O)C

InChI

InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3

InChIKey

LFLBHTZRLVHUQC-UHFFFAOYSA-N

Compound name

butyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 1523
Patents: 152.05072 Da
Monoisotopic Mass: 0.9
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	129.0
[M+Na]+	175.03994	137.4
[M-H]-	151.04344	129.9
[M+NH4]+	170.08454	150.9
[M+K]+	191.01388	136.8
[M+H-H2O]+	135.04798	124.7
[M+HCOO]-	197.04892	147.2
[M+CH3COO]-	211.06457	172.6
[M+Na-2H]-	173.02539	133.7
[M]+	152.05017	134.4
[M]-	152.05127	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe