CID 479448

Methyl 3-sulfinylundecanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₃S

SMILES

CCCCCCCCS(=O)CC(=O)OC

InChI

InChI=1S/C11H22O3S/c1-3-4-5-6-7-8-9-15(13)10-11(12)14-2/h3-10H2,1-2H3

InChIKey

ABALKWOJYYSGDF-UHFFFAOYSA-N

Compound name

methyl 2-octylsulfinylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 234.12897 Da
Monoisotopic Mass: 2.8
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]+	235.13625	155.7
[M+Na]+	257.11819	160.7
[M-H]-	233.12169	155.3
[M+NH4]+	252.16279	174.0
[M+K]+	273.09213	159.1
[M+H-H2O]+	217.12623	149.7
[M+HCOO]-	279.12717	171.4
[M+CH3COO]-	293.14282	191.2
[M+Na-2H]-	255.10364	154.4
[M]+	234.12842	162.5
[M]-	234.12952	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe