CID 49767267

(3e,5e)-3,5-dibenzylidene-1-(4-nitrobenzoyl)piperidin-4-one

Structural Information

Molecular Formula
C26H20N2O4
SMILES
C\1N(C/C(=C\C2=CC=CC=C2)/C(=O)/C1=C/C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H20N2O4/c29-25-22(15-19-7-3-1-4-8-19)17-27(18-23(25)16-20-9-5-2-6-10-20)26(30)21-11-13-24(14-12-21)28(31)32/h1-16H,17-18H2/b22-15+,23-16+
InChIKey
HHYDCUMUBYRHGM-QAOSGDJLSA-N
Compound name
(3E,5E)-3,5-dibenzylidene-1-(4-nitrobenzoyl)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.1423 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14958 204.4
[M+Na]+ 447.13152 206.8
[M-H]- 423.13502 214.2
[M+NH4]+ 442.17612 210.1
[M+K]+ 463.10546 195.7
[M+H-H2O]+ 407.13956 196.2
[M+HCOO]- 469.14050 222.0
[M+CH3COO]- 483.15615 219.5
[M+Na-2H]- 445.11697 205.2
[M]+ 424.14175 197.3
[M]- 424.14285 197.3
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.