CID 18019

2-butyne-1,4-diol, 1,4-dimethanesulfonate

Structural Information

Molecular Formula

C₆H₁₀O₆S₂

SMILES

CS(=O)(=O)OCC#CCOS(=O)(=O)C

InChI

InChI=1S/C6H10O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h5-6H2,1-2H3

InChIKey

UGPGBZBAORCFNA-UHFFFAOYSA-N

Compound name

4-methylsulfonyloxybut-2-ynyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 401
Patents: 241.99188 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]+	242.999156	159.4
[M+Na]+	264.981098	169.2
[M-H]-	240.984604	160.2
[M+NH4]+	260.025703	175.4
[M+K]+	280.955038	168.0
[M+H-H2O]+	224.989140	148.7
[M+HCOO]-	286.990081	166.4
[M+CH3COO]-	301.005731	190.4
[M+Na-2H]-	262.966546	161.5
[M]+	241.99133142	161.3
[M]-	241.99242858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe