CID 71339287

116854-70-7

Structural Information

Molecular Formula

C₁₂H₁₁ClO₃

SMILES

CCOC1=CC2=C(C=C1)C(=CC(=O)O2)CCl

InChI

InChI=1S/C12H11ClO3/c1-2-15-9-3-4-10-8(7-13)5-12(14)16-11(10)6-9/h3-6H,2,7H2,1H3

InChIKey

RWMRBNNWQLUEFX-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-7-ethoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.03967 Da
Monoisotopic Mass: 2.6
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]+	239.04695	146.2
[M+Na]+	261.02889	157.7
[M-H]-	237.03239	152.1
[M+NH4]+	256.07349	165.3
[M+K]+	277.00283	154.6
[M+H-H2O]+	221.03693	141.0
[M+HCOO]-	283.03787	165.1
[M+CH3COO]-	297.05352	190.4
[M+Na-2H]-	259.01434	154.4
[M]+	238.03912	153.5
[M]-	238.04022	153.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.