CID 20165310

Avanel s 150

Structural Information

Molecular Formula

C₁₄H₃₀O₄S

SMILES

CCCCCCCCCCCCOCCS(=O)(=O)O

InChI

InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19(15,16)17/h2-14H2,1H3,(H,15,16,17)

InChIKey

SDRIHJRTQCKZOJ-UHFFFAOYSA-N

Compound name

2-dodecoxyethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 211
Patents: 294.1865 Da
Monoisotopic Mass: 4.5
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]+	295.193776	172.4
[M+Na]+	317.175718	176.3
[M-H]-	293.179224	169.8
[M+NH4]+	312.220323	187.6
[M+K]+	333.149658	172.9
[M+H-H2O]+	277.183760	166.2
[M+HCOO]-	339.184701	186.4
[M+CH3COO]-	353.200351	198.9
[M+Na-2H]-	315.161166	172.5
[M]+	294.18595142	180.6
[M]-	294.18704858	180.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe