CID 688707

6-chloro-7-methylchromone

Structural Information

Molecular Formula

C₁₀H₇ClO₂

SMILES

CC1=CC2=C(C=C1Cl)C(=O)C=CO2

InChI

InChI=1S/C10H7ClO2/c1-6-4-10-7(5-8(6)11)9(12)2-3-13-10/h2-5H,1H3

InChIKey

UQXYHMICNLSDMN-UHFFFAOYSA-N

Compound name

6-chloro-7-methylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 194.01346 Da
Monoisotopic Mass: 2.5
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]+	195.020736	133.4
[M+Na]+	217.002678	145.9
[M-H]-	193.006184	139.7
[M+NH4]+	212.047283	154.4
[M+K]+	232.976618	142.7
[M+H-H2O]+	177.010720	128.9
[M+HCOO]-	239.011661	152.8
[M+CH3COO]-	253.027311	182.3
[M+Na-2H]-	214.988126	142.8
[M]+	194.01291142	138.6
[M]-	194.01400858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe