CID 514846

5-nitro-2-phenoxybenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

240.0535 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06078 159.2
[M+Na]+ 263.04272 168.6
[M-H]- 239.04622 164.6
[M+NH4]+ 258.08732 173.7
[M+K]+ 279.01666 160.3
[M+H-H2O]+ 223.05076 149.3
[M+HCOO]- 285.05170 180.8
[M+CH3COO]- 299.06735 197.8
[M+Na-2H]- 261.02817 165.5
[M]+ 240.05295 153.5
[M]- 240.05405 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

literature stripe

Patent stripe

patents stripe