CID 479451

Benzyl 3-sulfonylundecanoate

Structural Information

Molecular Formula

C₁₇H₂₆O₄S

SMILES

CCCCCCCCS(=O)(=O)CC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C17H26O4S/c1-2-3-4-5-6-10-13-22(19,20)15-17(18)21-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3

InChIKey

YCBSIJYJESPWPW-UHFFFAOYSA-N

Compound name

benzyl 2-octylsulfonylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 326.15518 Da
Monoisotopic Mass: 4.4
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]+	327.16246	178.8
[M+Na]+	349.14440	183.4
[M-H]-	325.14790	181.2
[M+NH4]+	344.18900	193.1
[M+K]+	365.11834	179.7
[M+H-H2O]+	309.15244	171.5
[M+HCOO]-	371.15338	194.3
[M+CH3COO]-	385.16903	205.1
[M+Na-2H]-	347.12985	179.5
[M]+	326.15463	186.1
[M]-	326.15573	186.1

Literature stripe

literature stripe

Patent stripe

patents stripe