CID 86287521

Bromofenoxim

Structural Information

Molecular Formula
C13H7Br2N3O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O/N=C/C2=CC(=C(C(=C2)Br)O)Br
InChI
InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+
InChIKey
XTFNPKDYCLFGPV-OMCISZLKSA-N
Compound name
2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

15953
Patents

458.87015 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.87743 184.3
[M+Na]+ 481.85937 191.1
[M-H]- 457.86287 192.6
[M+NH4]+ 476.90397 195.4
[M+K]+ 497.83331 169.8
[M+H-H2O]+ 441.86741 193.7
[M+HCOO]- 503.86835 201.5
[M+CH3COO]- 517.88400 218.1
[M+Na-2H]- 479.84482 190.3
[M]+ 458.86960 217.5
[M]- 458.87070 217.5
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