CID 209412

19828-87-6

Structural Information

Molecular Formula

C₁₁H₂₀O₃S

SMILES

CCCCC(CC)COS(=O)OCC#C

InChI

InChI=1S/C11H20O3S/c1-4-7-8-11(6-3)10-14-15(12)13-9-5-2/h2,11H,4,6-10H2,1,3H3

InChIKey

PWQSSWNHNOURLF-UHFFFAOYSA-N

Compound name

2-ethylhexyl prop-2-ynyl sulfite

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 232.11331 Da
Monoisotopic Mass: 3.4
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]+	233.12059	152.4
[M+Na]+	255.10253	160.0
[M-H]-	231.10603	152.3
[M+NH4]+	250.14713	169.1
[M+K]+	271.07647	158.6
[M+H-H2O]+	215.11057	141.0
[M+HCOO]-	277.11151	163.4
[M+CH3COO]-	291.12716	198.2
[M+Na-2H]-	253.08798	151.5
[M]+	232.11276	153.8
[M]-	232.11386	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe