CID 62119

Bromoxynil heptanoate

Structural Information

Molecular Formula

C₁₄H₁₅Br₂NO₂

SMILES

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

InChI

InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3

InChIKey

BHZWBQPHPLFZSV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 2173
Patents: 386.94696 Da
Monoisotopic Mass: 5.2
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]+	387.95424	151.5
[M+Na]+	409.93618	163.3
[M-H]-	385.93968	155.2
[M+NH4]+	404.98078	166.3
[M+K]+	425.91012	147.0
[M+H-H2O]+	369.94422	152.1
[M+HCOO]-	431.94516	167.6
[M+CH3COO]-	445.96081	224.6
[M+Na-2H]-	407.92163	155.5
[M]+	386.94641	180.6
[M]-	386.94751	180.6

Literature stripe

literature stripe

Patent stripe

patents stripe