CID 122387

29462-74-6

Structural Information

Molecular Formula

C₁₈H₃₆O₅S

SMILES

CCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O

InChI

InChI=1S/C18H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-18(19)17-24(20,21)22/h2-17H2,1H3,(H,20,21,22)

InChIKey

YYRBJXOSDFMWTC-UHFFFAOYSA-N

Compound name

2-hexadecoxy-2-oxoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 364.22833 Da
Monoisotopic Mass: 6.8
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]+	365.23561	191.9
[M+Na]+	387.21755	196.7
[M+NH4]+	382.26215	195.0
[M+K]+	403.19149	189.8
[M-H]-	363.22105	187.3
[M+Na-2H]-	385.20300	189.5
[M]+	364.22778	191.2
[M]-	364.22888	191.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe