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 177.1
[M+Na]+ 360.09548 180.7
[M-H]- 336.09898 182.0
[M+NH4]+ 355.14008 185.0
[M+K]+ 376.06942 170.9
[M+H-H2O]+ 320.10352 170.9
[M+HCOO]- 382.10446 193.7
[M+CH3COO]- 396.12011 200.5
[M+Na-2H]- 358.08093 180.7
[M]+ 337.10571 169.5
[M]- 337.10681 169.5
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.