CID 15533

Bromoxynil octanoate

Structural Information

Molecular Formula

C₁₅H₁₇Br₂NO₂

SMILES

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

InChI

InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

InChIKey

DQKWXTIYGWPGOO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 12
References: 4322
Patents: 400.9626 Da
Monoisotopic Mass: 5.8
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]+	401.96988	155.1
[M+Na]+	423.95182	166.6
[M-H]-	399.95532	158.6
[M+NH4]+	418.99642	169.5
[M+K]+	439.92576	150.1
[M+H-H2O]+	383.95986	155.5
[M+HCOO]-	445.96080	170.9
[M+CH3COO]-	459.97645	226.6
[M+Na-2H]-	421.93727	158.6
[M]+	400.96205	184.4
[M]-	400.96315	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe