CID 71021

P-sulfophenyl methallyl ether

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CC(=C)COC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C10H12O4S/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13/h3-6H,1,7H2,2H3,(H,11,12,13)

InChIKey

BMINOSJSODYULL-UHFFFAOYSA-N

Compound name

4-(2-methylprop-2-enoxy)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 21
References: 343
Patents: 228.04562 Da
Monoisotopic Mass: 1.9
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	146.6
[M+Na]+	251.034838	154.6
[M-H]-	227.038344	149.2
[M+NH4]+	246.079443	164.4
[M+K]+	267.008778	151.6
[M+H-H2O]+	211.042880	141.2
[M+HCOO]-	273.043821	162.9
[M+CH3COO]-	287.059471	183.5
[M+Na-2H]-	249.020286	149.7
[M]+	228.04507142	150.0
[M]-	228.04616858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe