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: 138
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]+	163.04234	135.5
[M+Na]+	185.02428	145.9
[M-H]-	161.02778	136.3
[M+NH4]+	180.06888	154.8
[M+K]+	200.99822	144.8
[M+H-H2O]+	145.03232	125.3
[M+HCOO]-	207.03326	148.4
[M+CH3COO]-	221.04891	182.9
[M+Na-2H]-	183.00973	139.0
[M]+	162.03451	135.1
[M]-	162.03561	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe