CID 8885

Sulfuric acid, monooctyl ester

Structural Information

Molecular Formula

C₈H₁₈O₄S

SMILES

CCCCCCCCOS(=O)(=O)O

InChI

InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)

InChIKey

UZZYXUGECOQHPU-UHFFFAOYSA-N

Compound name

octyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 115
References: 16857
Patents: 210.09258 Da
Monoisotopic Mass: 2.6
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]+	211.09986	146.1
[M+Na]+	233.08180	152.6
[M-H]-	209.08530	144.8
[M+NH4]+	228.12640	164.8
[M+K]+	249.05574	150.7
[M+H-H2O]+	193.08984	141.1
[M+HCOO]-	255.09078	162.1
[M+CH3COO]-	269.10643	181.0
[M+Na-2H]-	231.06725	149.1
[M]+	210.09203	152.2
[M]-	210.09313	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe