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

4760
Patents

400.9626 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.