CID 71021

1208-67-9

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

2
Annotation Hits: 21
References: 284
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]+	229.05290	148.7
[M+Na]+	251.03484	159.1
[M+NH4]+	246.07944	155.2
[M+K]+	267.00878	153.1
[M-H]-	227.03834	148.1
[M+Na-2H]-	249.02029	152.9
[M]+	228.04507	150.3
[M]-	228.04617	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe