CID 12831966

6-bromo-8-chloro-3,4-dihydro-2h-1-benzopyran-4-one

Structural Information

Molecular Formula

C₉H₆BrClO₂

SMILES

C1COC2=C(C1=O)C=C(C=C2Cl)Br

InChI

InChI=1S/C9H6BrClO2/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2H2

InChIKey

UEJCJIOQDWYWQY-UHFFFAOYSA-N

Compound name

6-bromo-8-chloro-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 259.92398 Da
Monoisotopic Mass: 2.7
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]+	260.93126	143.4
[M+Na]+	282.91320	157.0
[M-H]-	258.91670	151.4
[M+NH4]+	277.95780	165.0
[M+K]+	298.88714	145.9
[M+H-H2O]+	242.92124	145.0
[M+HCOO]-	304.92218	157.9
[M+CH3COO]-	318.93783	189.9
[M+Na-2H]-	280.89865	152.0
[M]+	259.92343	163.7
[M]-	259.92453	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe