CID 117635

5-chloro-2-nitrodiphenylamine

Structural Information

Molecular Formula
C12H9ClN2O2
SMILES
C1=CC=C(C=C1)NC2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H9ClN2O2/c13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10/h1-8,14H
InChIKey
FPKHZBVGKMTUHB-UHFFFAOYSA-N
Compound name
5-chloro-2-nitro-N-phenylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

248.03525 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04253 150.5
[M+Na]+ 271.02447 166.7
[M+NH4]+ 266.06907 160.0
[M+K]+ 286.99841 160.7
[M-H]- 247.02797 157.5
[M+Na-2H]- 269.00992 160.8
[M]+ 248.03470 155.1
[M]- 248.03580 155.1
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

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