CID 79763

3,5-dibromo-2,6-dimethyl-2,5-heptadien-4-one

Structural Information

Molecular Formula

C₉H₁₂Br₂O

SMILES

CC(=C(C(=O)C(=C(C)C)Br)Br)C

InChI

InChI=1S/C9H12Br2O/c1-5(2)7(10)9(12)8(11)6(3)4/h1-4H3

InChIKey

PUEVYUYFTVIIKD-UHFFFAOYSA-N

Compound name

3,5-dibromo-2,6-dimethylhepta-2,5-dien-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 293.92548 Da
Monoisotopic Mass: 4.6
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]+	294.93276	148.0
[M+Na]+	316.91470	157.0
[M-H]-	292.91820	151.8
[M+NH4]+	311.95930	166.9
[M+K]+	332.88864	141.3
[M+H-H2O]+	276.92274	155.6
[M+HCOO]-	338.92368	159.9
[M+CH3COO]-	352.93933	205.4
[M+Na-2H]-	314.90015	149.3
[M]+	293.92493	179.9
[M]-	293.92603	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe