CID 56935816

3,3-dibromo-2-n-hexylacrylic acid

Structural Information

Molecular Formula

C₉H₁₄Br₂O₂

SMILES

CCCCCCC(=C(Br)Br)C(=O)O

InChI

InChI=1S/C9H14Br2O2/c1-2-3-4-5-6-7(8(10)11)9(12)13/h2-6H2,1H3,(H,12,13)

InChIKey

MFKDPSRYICTYKE-UHFFFAOYSA-N

Compound name

2-(dibromomethylidene)octanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.93604 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]+	312.94332	151.8
[M+Na]+	334.92526	160.3
[M-H]-	310.92876	154.2
[M+NH4]+	329.96986	169.5
[M+K]+	350.89920	143.9
[M+H-H2O]+	294.93330	159.0
[M+HCOO]-	356.93424	163.9
[M+CH3COO]-	370.94989	204.6
[M+Na-2H]-	332.91071	154.4
[M]+	311.93549	184.9
[M]-	311.93659	184.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.