CID 3080899

Anethol sulfonic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CC=CC1=CC(=C(C=C1)OC)S(=O)(=O)O

InChI

InChI=1S/C10H12O4S/c1-3-4-8-5-6-9(14-2)10(7-8)15(11,12)13/h3-7H,1-2H3,(H,11,12,13)

InChIKey

OMDLJUUFLOVMQL-UHFFFAOYSA-N

Compound name

2-methoxy-5-prop-1-enylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 368
Patents: 228.04562 Da
Monoisotopic Mass: 1.6
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]+	229.052896	146.2
[M+Na]+	251.034838	155.5
[M-H]-	227.038344	149.2
[M+NH4]+	246.079443	164.5
[M+K]+	267.008778	152.1
[M+H-H2O]+	211.042880	141.0
[M+HCOO]-	273.043821	163.5
[M+CH3COO]-	287.059471	183.2
[M+Na-2H]-	249.020286	149.8
[M]+	228.04507142	150.6
[M]-	228.04616858	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe