CID 12823846

Penta-3,4-dien-1-yl methanesulfonate

Structural Information

Molecular Formula

C₆H₁₀O₃S

SMILES

CS(=O)(=O)OCCC=C=C

InChI

InChI=1S/C6H10O3S/c1-3-4-5-6-9-10(2,7)8/h4H,1,5-6H2,2H3

InChIKey

GYSFLPOMEKCWPZ-UHFFFAOYSA-N

Compound name

penta-3,4-dienyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.03506 Da
Monoisotopic Mass: 0.4
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	131.2
[M+Na]+	185.024278	139.8
[M-H]-	161.027784	131.9
[M+NH4]+	180.068883	152.5
[M+K]+	200.998218	137.7
[M+H-H2O]+	145.032320	126.9
[M+HCOO]-	207.033261	149.5
[M+CH3COO]-	221.048911	173.0
[M+Na-2H]-	183.009726	135.4
[M]+	162.03451142	135.5
[M]-	162.03560858	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.