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

Adduct m/z Predicted CCS (Ų)
[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
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