CID 740732

Brn 5448049

Structural Information

Molecular Formula

C₁₇H₁₁ClO₅

SMILES

CC(=O)OC1=CC2=C(C=C1)C(=O)C(=CO2)OC3=CC=C(C=C3)Cl

InChI

InChI=1S/C17H11ClO5/c1-10(19)22-13-6-7-14-15(8-13)21-9-16(17(14)20)23-12-4-2-11(18)3-5-12/h2-9H,1H3

InChIKey

QCOTUFUZJRIASD-UHFFFAOYSA-N

Compound name

[3-(4-chlorophenoxy)-4-oxochromen-7-yl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 330.0295 Da
Monoisotopic Mass: 3.7
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]+	331.03678	168.7
[M+Na]+	353.01872	186.1
[M+NH4]+	348.06332	176.8
[M+K]+	368.99266	178.5
[M-H]-	329.02222	174.4
[M+Na-2H]-	351.00417	177.1
[M]+	330.02895	173.3
[M]-	330.03005	173.3

Literature stripe

literature stripe

Patent stripe

patents stripe