CID 19926

Schembl25182403

Structural Information

Molecular Formula

C₁₈H₃₆O₅S

SMILES

CCCCCCCCCCCCCCC(C(=O)OCC)S(=O)(=O)O

InChI

InChI=1S/C18H36O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(24(20,21)22)18(19)23-4-2/h17H,3-16H2,1-2H3,(H,20,21,22)

InChIKey

XEVUSLSXCKSWNO-UHFFFAOYSA-N

Compound name

1-ethoxy-1-oxohexadecane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 364.22833 Da
Monoisotopic Mass: 6.6
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]+	365.235606	191.8
[M+Na]+	387.217548	193.6
[M-H]-	363.221054	188.6
[M+NH4]+	382.262153	204.0
[M+K]+	403.191488	190.3
[M+H-H2O]+	347.225590	185.1
[M+HCOO]-	409.226531	203.0
[M+CH3COO]-	423.242181	212.8
[M+Na-2H]-	385.202996	188.2
[M]+	364.22778142	201.0
[M]-	364.22887858	201.0

Literature stripe

literature stripe

Patent stripe

patents stripe