CID 12207689

4-(3-nitrophenoxy)benzonitrile

Structural Information

Molecular Formula
C13H8N2O3
SMILES
C1=CC(=CC(=C1)OC2=CC=C(C=C2)C#N)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O3/c14-9-10-4-6-12(7-5-10)18-13-3-1-2-11(8-13)15(16)17/h1-8H
InChIKey
JAFQJTOXYUBTIE-UHFFFAOYSA-N
Compound name
4-(3-nitrophenoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.0535 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.060776 159.2
[M+Na]+ 263.042718 168.6
[M-H]- 239.046224 164.6
[M+NH4]+ 258.087323 173.7
[M+K]+ 279.016658 160.3
[M+H-H2O]+ 223.050760 149.3
[M+HCOO]- 285.051701 180.8
[M+CH3COO]- 299.067351 197.8
[M+Na-2H]- 261.028166 165.5
[M]+ 240.05295142 153.5
[M]- 240.05404858 153.5
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.