CID 62526

Bromoxynil butyrate

Structural Information

Molecular Formula

C₁₁H₉Br₂NO₂

SMILES

CCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br

InChI

InChI=1S/C11H9Br2NO2/c1-2-3-10(15)16-11-8(12)4-7(6-14)5-9(11)13/h4-5H,2-3H2,1H3

InChIKey

PGMZYNZXIYOOHJ-UHFFFAOYSA-N

Compound name

(2,6-dibromo-4-cyanophenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1982
Patents: 344.9 Da
Monoisotopic Mass: 3.6
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]+	345.90728	140.6
[M+Na]+	367.88922	153.4
[M-H]-	343.89272	144.8
[M+NH4]+	362.93382	156.7
[M+K]+	383.86316	137.7
[M+H-H2O]+	327.89726	141.7
[M+HCOO]-	389.89820	157.5
[M+CH3COO]-	403.91385	218.5
[M+Na-2H]-	365.87467	145.9
[M]+	344.89945	169.1
[M]-	344.90055	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe