CID 6449097

3-(2-(4-nitrophenyl)-2-oxoethylidene)-1-phenylpiperazinone

Structural Information

Molecular Formula
C18H15N3O4
SMILES
C1CN(C(=O)/C(=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-])/N1)C3=CC=CC=C3
InChI
InChI=1S/C18H15N3O4/c22-17(13-6-8-15(9-7-13)21(24)25)12-16-18(23)20(11-10-19-16)14-4-2-1-3-5-14/h1-9,12,19H,10-11H2/b16-12-
InChIKey
SGLQWAOXTIJVEJ-VBKFSLOCSA-N
Compound name
(3Z)-3-[2-(4-nitrophenyl)-2-oxoethylidene]-1-phenylpiperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.10626 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.11354 175.6
[M+Na]+ 360.09548 189.1
[M+NH4]+ 355.14008 181.2
[M+K]+ 376.06942 185.4
[M-H]- 336.09898 180.3
[M+Na-2H]- 358.08093 182.9
[M]+ 337.10571 178.5
[M]- 337.10681 178.5
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.