CID 8911

Cetyl sulfate

Structural Information

Molecular Formula

C₁₆H₃₄O₄S

SMILES

CCCCCCCCCCCCCCCCOS(=O)(=O)O

InChI

InChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H,17,18,19)

InChIKey

LPTIRUACFKQDHZ-UHFFFAOYSA-N

Compound name

hexadecyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 25075
Patents: 322.21777 Da
Monoisotopic Mass: 6.9
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]+	323.22505	181.0
[M+Na]+	345.20699	184.0
[M-H]-	321.21049	178.0
[M+NH4]+	340.25159	195.1
[M+K]+	361.18093	180.2
[M+H-H2O]+	305.21503	174.4
[M+HCOO]-	367.21597	194.4
[M+CH3COO]-	381.23162	204.9
[M+Na-2H]-	343.19244	180.1
[M]+	322.21722	190.0
[M]-	322.21832	190.0

Literature stripe

literature stripe

Patent stripe

patents stripe