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: 73
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]+	177.057996	139.3
[M+Na]+	199.039938	149.4
[M-H]-	175.043444	140.0
[M+NH4]+	194.084543	158.2
[M+K]+	215.013878	148.0
[M+H-H2O]+	159.047980	129.0
[M+HCOO]-	221.048921	152.0
[M+CH3COO]-	235.064571	185.6
[M+Na-2H]-	197.025386	142.4
[M]+	176.05017142	139.3
[M]-	176.05126858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe