CID 23158517

374537-95-8

Structural Information

Molecular Formula

C₁₀H₁₁ClO₄S

SMILES

COC(=O)CCC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C10H11ClO4S/c1-15-10(12)7-4-8-2-5-9(6-3-8)16(11,13)14/h2-3,5-6H,4,7H2,1H3

InChIKey

MLBUSWRSGABXFY-UHFFFAOYSA-N

Compound name

methyl 3-(4-chlorosulfonylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 154
Patents: 262.00665 Da
Monoisotopic Mass: 2.3
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]+	263.01393	151.3
[M+Na]+	284.99587	160.6
[M-H]-	260.99937	155.7
[M+NH4]+	280.04047	169.6
[M+K]+	300.96981	156.8
[M+H-H2O]+	245.00391	146.7
[M+HCOO]-	307.00485	164.7
[M+CH3COO]-	321.02050	189.2
[M+Na-2H]-	282.98132	154.6
[M]+	262.00610	158.6
[M]-	262.00720	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe