CID 514841

2-(4-bromophenoxy)-5-nitrobenzonitrile

Structural Information

Molecular Formula
C13H7BrN2O3
SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)[N+](=O)[O-])C#N)Br
InChI
InChI=1S/C13H7BrN2O3/c14-10-1-4-12(5-2-10)19-13-6-3-11(16(17)18)7-9(13)8-15/h1-7H
InChIKey
XXYYTKATSBRQRD-UHFFFAOYSA-N
Compound name
2-(4-bromophenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
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

patents stripe