CID 154699798

Ns00117531

Structural Information

Molecular Formula

C₁₂H₁₁ClO₅

SMILES

COC1=CC(=O)OC1C(C2=C(C=CC(=C2)O)Cl)O

InChI

InChI=1S/C12H11ClO5/c1-17-9-5-10(15)18-12(9)11(16)7-4-6(14)2-3-8(7)13/h2-5,11-12,14,16H,1H3

InChIKey

MNRQDBBYFMHYCB-UHFFFAOYSA-N

Compound name

2-[(2-chloro-5-hydroxyphenyl)-hydroxymethyl]-3-methoxy-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.0295 Da
Monoisotopic Mass: 1.1
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]+	271.036776	154.5
[M+Na]+	293.018718	164.1
[M-H]-	269.022224	160.3
[M+NH4]+	288.063323	171.2
[M+K]+	308.992658	161.2
[M+H-H2O]+	253.026760	149.9
[M+HCOO]-	315.027701	170.6
[M+CH3COO]-	329.043351	190.4
[M+Na-2H]-	291.004166	156.1
[M]+	270.02895142	158.8
[M]-	270.03004858	158.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.