CID 11788804

3-(chloromethyl)-2h-chromen-2-one

Structural Information

Molecular Formula

C₁₀H₇ClO₂

SMILES

C1=CC=C2C(=C1)C=C(C(=O)O2)CCl

InChI

InChI=1S/C10H7ClO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6H2

InChIKey

NVPFWJFBCWOYSV-UHFFFAOYSA-N

Compound name

3-(chloromethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 194.01346 Da
Monoisotopic Mass: 2.3
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]+	195.02074	133.7
[M+Na]+	217.00268	150.7
[M+NH4]+	212.04728	143.9
[M+K]+	232.97662	142.5
[M-H]-	193.00618	138.6
[M+Na-2H]-	214.98813	142.1
[M]+	194.01291	138.0
[M]-	194.01401	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe