CID 5072179

1-(3-nitrophenyl)-3-(4-phenoxyanilino)-1-propanone

Structural Information

Molecular Formula
C21H18N2O4
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NCCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H18N2O4/c24-21(16-5-4-6-18(15-16)23(25)26)13-14-22-17-9-11-20(12-10-17)27-19-7-2-1-3-8-19/h1-12,15,22H,13-14H2
InChIKey
MXLCILNSXBAWNJ-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-3-(4-phenoxyanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.12665 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13393 184.8
[M+Na]+ 385.11587 187.9
[M-H]- 361.11937 193.7
[M+NH4]+ 380.16047 194.7
[M+K]+ 401.08981 179.5
[M+H-H2O]+ 345.12391 178.7
[M+HCOO]- 407.12485 209.2
[M+CH3COO]- 421.14050 211.7
[M+Na-2H]- 383.10132 190.5
[M]+ 362.12610 183.6
[M]- 362.12720 183.6
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.