CID 12664408

6,7-dichloro-3,4-dihydro-2h-1-benzopyran-4-one

Structural Information

Molecular Formula

C₉H₆Cl₂O₂

SMILES

C1COC2=CC(=C(C=C2C1=O)Cl)Cl

InChI

InChI=1S/C9H6Cl2O2/c10-6-3-5-8(12)1-2-13-9(5)4-7(6)11/h3-4H,1-2H2

InChIKey

KKDHVYHUAYOZCR-UHFFFAOYSA-N

Compound name

6,7-dichloro-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 215.97449 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]+	216.981766	138.1
[M+Na]+	238.963708	149.2
[M-H]-	214.967214	143.0
[M+NH4]+	234.008313	158.3
[M+K]+	254.937648	145.3
[M+H-H2O]+	198.971750	134.5
[M+HCOO]-	260.972691	149.8
[M+CH3COO]-	274.988341	184.6
[M+Na-2H]-	236.949156	145.2
[M]+	215.97394142	141.1
[M]-	215.97503858	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe