CID 5200108

31835-63-9

Structural Information

Molecular Formula
C13H8N2O2
SMILES
C1=CC(=CC=C1C#N)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O2/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15(16)17/h1-8H
InChIKey
QHWXJDVNOZETQM-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

224.05858 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06586 150.9
[M+Na]+ 247.04780 165.9
[M+NH4]+ 242.09240 156.4
[M+K]+ 263.02174 157.3
[M-H]- 223.05130 149.5
[M+Na-2H]- 245.03325 157.6
[M]+ 224.05803 151.9
[M]- 224.05913 151.9
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