CID 12476209

68275-03-6

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

CS(=O)(=O)OCCCC#C

InChI

InChI=1S/C6H10O3S/c1-3-4-5-6-9-10(2,7)8/h1H,4-6H2,2H3

InChIKey

ZKCDAGCMMFDKFX-UHFFFAOYSA-N

Compound name

pent-4-ynyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 162.03506 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]+	163.042336	135.5
[M+Na]+	185.024278	145.9
[M-H]-	161.027784	136.3
[M+NH4]+	180.068883	154.8
[M+K]+	200.998218	144.8
[M+H-H2O]+	145.032320	125.3
[M+HCOO]-	207.033261	148.4
[M+CH3COO]-	221.048911	182.9
[M+Na-2H]-	183.009726	139.0
[M]+	162.03451142	135.1
[M]-	162.03560858	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe