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

4777
Patents

400.9626 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.969876 155.1
[M+Na]+ 423.951818 166.6
[M-H]- 399.955324 158.6
[M+NH4]+ 418.996423 169.5
[M+K]+ 439.925758 150.1
[M+H-H2O]+ 383.959860 155.5
[M+HCOO]- 445.960801 170.9
[M+CH3COO]- 459.976451 226.6
[M+Na-2H]- 421.937266 158.6
[M]+ 400.96205142 184.4
[M]- 400.96314858 184.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe