CID 6449097

178408-29-2

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]+ 338.113536 177.1
[M+Na]+ 360.095478 180.7
[M-H]- 336.098984 182.0
[M+NH4]+ 355.140083 185.0
[M+K]+ 376.069418 170.9
[M+H-H2O]+ 320.103520 170.9
[M+HCOO]- 382.104461 193.7
[M+CH3COO]- 396.120111 200.5
[M+Na-2H]- 358.080926 180.7
[M]+ 337.10571142 169.5
[M]- 337.10680858 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.