CID 4193353

Methyl 3-(phenylsulfonyl)propanoate

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

COC(=O)CCS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C10H12O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey

WWSDWMABULBZIZ-UHFFFAOYSA-N

Compound name

methyl 3-(benzenesulfonyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 228.04562 Da
Monoisotopic Mass: 1.0
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	159.3
[M+NH4]+	246.07944	155.5
[M+K]+	267.00878	152.8
[M-H]-	227.03834	148.6
[M+Na-2H]-	249.02029	153.7
[M]+	228.04507	150.5
[M]-	228.04617	150.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.