CID 86290012

3-ethylphenyl sulfate

Structural Information

Molecular Formula

C₈H₁₀O₄S

SMILES

CCC1=CC(=CC=C1)OS(=O)(=O)O

InChI

InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)

InChIKey

DMIBREBMNWKSQY-UHFFFAOYSA-N

Compound name

(3-ethylphenyl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 28
Patents: 202.02998 Da
Monoisotopic Mass: 1.7
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]+	203.03726	140.9
[M+Na]+	225.01920	152.0
[M+NH4]+	220.06380	148.1
[M+K]+	240.99314	145.7
[M-H]-	201.02270	140.8
[M+Na-2H]-	223.00465	145.9
[M]+	202.02943	142.8
[M]-	202.03053	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe