CID 205608

Brn 1431054

Structural Information

Molecular Formula

C₁₂H₉ClO₄

SMILES

CCOC(=O)C1=C(C(=O)C2=CC=CC=C2O1)Cl

InChI

InChI=1S/C12H9ClO4/c1-2-16-12(15)11-9(13)10(14)7-5-3-4-6-8(7)17-11/h3-6H,2H2,1H3

InChIKey

DTKNMCXKRAUTNS-UHFFFAOYSA-N

Compound name

ethyl 3-chloro-4-oxochromene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.01894 Da
Monoisotopic Mass: 2.8
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]+	253.02622	147.9
[M+Na]+	275.00816	163.5
[M+NH4]+	270.05276	156.3
[M+K]+	290.98210	157.0
[M-H]-	251.01166	151.3
[M+Na-2H]-	272.99361	154.2
[M]+	252.01839	151.5
[M]-	252.01949	151.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.