CID 514842

Benzonitrile, 2-(2-bromophenoxy)-5-nitro-

Structural Information

Molecular Formula
C13H7BrN2O3
SMILES
C1=CC=C(C(=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N)Br
InChI
InChI=1S/C13H7BrN2O3/c14-11-3-1-2-4-13(11)19-12-6-5-10(16(17)18)7-9(12)8-15/h1-7H
InChIKey
CZDHZBVMEVXJAT-UHFFFAOYSA-N
Compound name
2-(2-bromophenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

317.964 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.97128 166.9
[M+Na]+ 340.95322 179.5
[M-H]- 316.95672 173.5
[M+NH4]+ 335.99782 182.1
[M+K]+ 356.92716 163.6
[M+H-H2O]+ 300.96126 162.2
[M+HCOO]- 362.96220 188.1
[M+CH3COO]- 376.97785 207.0
[M+Na-2H]- 338.93867 173.2
[M]+ 317.96345 178.9
[M]- 317.96455 178.9
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

No patent data available for this compound.