CID 4165016

477333-92-9

Structural Information

Molecular Formula
C21H18N2O3
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCNC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H18N2O3/c24-21(13-14-22-19-7-4-8-20(15-19)23(25)26)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-12,15,22H,13-14H2
InChIKey
CICDFKKRNUNKHI-UHFFFAOYSA-N
Compound name
3-(3-nitroanilino)-1-(4-phenylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.13174 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.139016 181.7
[M+Na]+ 369.120958 185.1
[M-H]- 345.124464 190.6
[M+NH4]+ 364.165563 192.4
[M+K]+ 385.094898 176.0
[M+H-H2O]+ 329.129000 175.9
[M+HCOO]- 391.129941 206.0
[M+CH3COO]- 405.145591 209.6
[M+Na-2H]- 367.106406 187.2
[M]+ 346.13119142 179.3
[M]- 346.13228858 179.3
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.