CID 165569

Schembl5510170

Structural Information

Molecular Formula

C₁₆H₃₄O₄S

SMILES

CCCCCCCCCCCCCCC(C)OS(=O)(=O)O

InChI

InChI=1S/C16H34O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)

InChIKey

XVCBXKRXOMMOAL-UHFFFAOYSA-N

Compound name

hexadecan-2-yl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 322.21777 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]+	323.225046	181.4
[M+Na]+	345.206988	184.1
[M-H]-	321.210494	178.5
[M+NH4]+	340.251593	195.4
[M+K]+	361.180928	180.8
[M+H-H2O]+	305.215030	174.9
[M+HCOO]-	367.215971	193.7
[M+CH3COO]-	381.231621	205.6
[M+Na-2H]-	343.192436	179.4
[M]+	322.21722142	189.7
[M]-	322.21831858	189.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe