CID 20780479

610801-83-7

Structural Information

Molecular Formula

C₁₀H₉ClO₄S

SMILES

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

InChI

InChI=1S/C10H9ClO4S/c1-15-10(12)6-5-8-3-2-4-9(7-8)16(11,13)14/h2-7H,1H3/b6-5+

InChIKey

IRLXDBWFFKLKOD-AATRIKPKSA-N

Compound name

methyl (E)-3-(3-chlorosulfonylphenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 259.991 Da
Monoisotopic Mass: 2.2
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]+	260.99828	150.6
[M+Na]+	282.98022	160.2
[M-H]-	258.98372	155.0
[M+NH4]+	278.02482	168.9
[M+K]+	298.95416	155.8
[M+H-H2O]+	242.98826	146.1
[M+HCOO]-	304.98920	164.2
[M+CH3COO]-	319.00485	187.6
[M+Na-2H]-	280.96567	153.9
[M]+	259.99045	157.1
[M]-	259.99155	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe