CID 15531

Bromoxynil

Structural Information

Molecular Formula

C₇H₃Br₂NO

SMILES

C1=C(C=C(C(=C1Br)O)Br)C#N

InChI

InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

InChIKey

UPMXNNIRAGDFEH-UHFFFAOYSA-N

Compound name

3,5-dibromo-4-hydroxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 149
References: 74167
Patents: 274.85815 Da
Monoisotopic Mass: 3.5
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]+	275.86543	125.1
[M+Na]+	297.84737	138.9
[M-H]-	273.85087	128.8
[M+NH4]+	292.89197	142.8
[M+K]+	313.82131	123.0
[M+H-H2O]+	257.85541	127.1
[M+HCOO]-	319.85635	142.3
[M+CH3COO]-	333.87200	207.7
[M+Na-2H]-	295.83282	132.6
[M]+	274.85760	151.4
[M]-	274.85870	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe