CID 5277459

(3e)-1-benzyl-3-(3-nitrobenzylidene)-5-(4-phenoxyphenyl)-1,3-dihydro-2h-pyrrol-2-one

Structural Information

Molecular Formula
C30H22N2O4
SMILES
C1=CC=C(C=C1)CN2C(=C/C(=C\C3=CC(=CC=C3)[N+](=O)[O-])/C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C30H22N2O4/c33-30-25(18-23-10-7-11-26(19-23)32(34)35)20-29(31(30)21-22-8-3-1-4-9-22)24-14-16-28(17-15-24)36-27-12-5-2-6-13-27/h1-20H,21H2/b25-18+
InChIKey
RWCMFYIKCNAJRN-XIEYBQDHSA-N
Compound name
(3E)-1-benzyl-3-[(3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.15796 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.16524 219.1
[M+Na]+ 497.14718 222.6
[M-H]- 473.15068 232.8
[M+NH4]+ 492.19178 224.3
[M+K]+ 513.12112 211.0
[M+H-H2O]+ 457.15522 209.9
[M+HCOO]- 519.15616 240.1
[M+CH3COO]- 533.17181 229.8
[M+Na-2H]- 495.13263 219.4
[M]+ 474.15741 216.3
[M]- 474.15851 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.