CID 64697471

8-bromo-2,2-dimethylchroman-4-one

Structural Information

Molecular Formula

C₁₁H₁₁BrO₂

SMILES

CC1(CC(=O)C2=C(O1)C(=CC=C2)Br)C

InChI

InChI=1S/C11H11BrO2/c1-11(2)6-9(13)7-4-3-5-8(12)10(7)14-11/h3-5H,6H2,1-2H3

InChIKey

WYLCTOOSPZKYPM-UHFFFAOYSA-N

Compound name

8-bromo-2,2-dimethyl-3H-chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 253.99425 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]+	255.001526	145.0
[M+Na]+	276.983468	157.8
[M-H]-	252.986974	153.3
[M+NH4]+	272.028073	167.9
[M+K]+	292.957408	148.3
[M+H-H2O]+	236.991510	146.2
[M+HCOO]-	298.992451	163.3
[M+CH3COO]-	313.008101	191.6
[M+Na-2H]-	274.968916	154.2
[M]+	253.99370142	164.6
[M]-	253.99479858	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe