CID 479449

Methyl 3-sulfonylundecanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₄S

SMILES

CCCCCCCCS(=O)(=O)CC(=O)OC

InChI

InChI=1S/C11H22O4S/c1-3-4-5-6-7-8-9-16(13,14)10-11(12)15-2/h3-10H2,1-2H3

InChIKey

ZOXCSWUECJEDLS-UHFFFAOYSA-N

Compound name

methyl 2-octylsulfonylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 12
Patents: 250.12389 Da
Monoisotopic Mass: 2.9
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]+	251.13117	158.0
[M+Na]+	273.11311	163.7
[M-H]-	249.11661	157.7
[M+NH4]+	268.15771	175.7
[M+K]+	289.08705	162.0
[M+H-H2O]+	233.12115	152.4
[M+HCOO]-	295.12209	173.7
[M+CH3COO]-	309.13774	191.8
[M+Na-2H]-	271.09856	158.9
[M]+	250.12334	165.7
[M]-	250.12444	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe