CID 3075264

173469-89-1

Structural Information

Molecular Formula

C₂₀H₁₇ClO₅

SMILES

CCC(C1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)Cl)C(=O)O

InChI

InChI=1S/C20H17ClO5/c1-3-14(20(23)24)12-6-9-16-15(10-12)17(22)19(25-2)18(26-16)11-4-7-13(21)8-5-11/h4-10,14H,3H2,1-2H3,(H,23,24)

InChIKey

ZDKKXZIAGZMERT-UHFFFAOYSA-N

Compound name

2-[2-(4-chlorophenyl)-3-methoxy-4-oxochromen-6-yl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.07645 Da
Monoisotopic Mass: 4.4
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]+	373.083726	182.6
[M+Na]+	395.065668	192.4
[M-H]-	371.069174	190.4
[M+NH4]+	390.110273	195.0
[M+K]+	411.039608	188.6
[M+H-H2O]+	355.073710	175.4
[M+HCOO]-	417.074651	197.1
[M+CH3COO]-	431.090301	215.9
[M+Na-2H]-	393.051116	184.8
[M]+	372.07590142	190.3
[M]-	372.07699858	190.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.