CID 75157

71317-39-0

Structural Information

Molecular Formula

C₆H₁₄O₄S

SMILES

CCCCCCOS(=O)(=O)O

InChI

InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)

InChIKey

IDUWTCGPAPTSFB-UHFFFAOYSA-N

Compound name

hexyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 8
References: 2350
Patents: 182.06128 Da
Monoisotopic Mass: 1.5
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]+	183.06856	137.3
[M+Na]+	205.05050	144.6
[M-H]-	181.05400	136.3
[M+NH4]+	200.09510	157.0
[M+K]+	221.02444	143.2
[M+H-H2O]+	165.05854	132.7
[M+HCOO]-	227.05948	153.9
[M+CH3COO]-	241.07513	175.0
[M+Na-2H]-	203.03595	141.1
[M]+	182.06073	142.5
[M]-	182.06183	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe