CID 3121212

Ethyl 2-[(6-chloro-2-oxo-4-phenyl-2h-chromen-7-yl)oxy]propanoate

Structural Information

Molecular Formula

C₂₀H₁₇ClO₅

SMILES

CCOC(=O)C(C)OC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)Cl

InChI

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

InChIKey

UDMVXRUFKPOANX-UHFFFAOYSA-N

Compound name

ethyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
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	183.0
[M+Na]+	395.065668	192.5
[M-H]-	371.069174	191.8
[M+NH4]+	390.110273	195.8
[M+K]+	411.039608	189.3
[M+H-H2O]+	355.073710	175.2
[M+HCOO]-	417.074651	199.0
[M+CH3COO]-	431.090301	216.1
[M+Na-2H]-	393.051116	186.3
[M]+	372.07590142	192.0
[M]-	372.07699858	192.0

Literature stripe

literature stripe

Patent stripe

patents stripe