CID 1900666

2h-1-benzopyran-2-one, 7-(3-chloropropoxy)-

Structural Information

Molecular Formula

C₁₂H₁₁ClO₃

SMILES

C1=CC(=CC2=C1C=CC(=O)O2)OCCCCl

InChI

InChI=1S/C12H11ClO3/c13-6-1-7-15-10-4-2-9-3-5-12(14)16-11(9)8-10/h2-5,8H,1,6-7H2

InChIKey

HXCBKQXAXRRHQW-UHFFFAOYSA-N

Compound name

7-(3-chloropropoxy)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 238.03967 Da
Monoisotopic Mass: 2.9
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	146.1
[M+Na]+	261.02889	162.2
[M+NH4]+	256.07349	155.4
[M+K]+	277.00283	154.1
[M-H]-	237.03239	150.4
[M+Na-2H]-	259.01434	153.5
[M]+	238.03912	150.1
[M]-	238.04022	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe