CID 11851114

75898-34-9

Structural Information

Molecular Formula

C₁₃H₈N₂O₂

SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)C#N)[N+](=O)[O-]

InChI

InChI=1S/C13H8N2O2/c14-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)15(16)17/h1-8H

InChIKey

LZUDBRIMDISCJM-UHFFFAOYSA-N

Compound name

4-(2-nitrophenyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 224.05858 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe