CID 12714590

79496-61-0

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

CS(=O)(=O)OCCCCC#C

InChI

InChI=1S/C7H12O3S/c1-3-4-5-6-7-10-11(2,8)9/h1H,4-7H2,2H3

InChIKey

XSECZSJAHVFTEN-UHFFFAOYSA-N

Compound name

hex-5-ynyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 176.05072 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]+	177.05800	132.5
[M+Na]+	199.03994	141.7
[M+NH4]+	194.08454	136.1
[M+K]+	215.01388	132.9
[M-H]-	175.04344	123.1
[M+Na-2H]-	197.02539	132.6
[M]+	176.05017	130.6
[M]-	176.05127	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe