CID 6477067

Nsc630608

Structural Information

Molecular Formula
C26H20N2O5
SMILES
C1/C(=C\C2=CC=CC=C2)/C(=O)/C(=C\C3=CC=CC=C3)/CN1C(=O)OC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H20N2O5/c29-25-21(15-19-7-3-1-4-8-19)17-27(18-22(25)16-20-9-5-2-6-10-20)26(30)33-24-13-11-23(12-14-24)28(31)32/h1-16H,17-18H2/b21-15-,22-16+
InChIKey
HSHAHNNUYWQYPZ-KBNZVFGVSA-N
Compound name
(4-nitrophenyl) (3Z,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.1372 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.14448 207.5
[M+Na]+ 463.12642 209.7
[M-H]- 439.12992 217.4
[M+NH4]+ 458.17102 212.5
[M+K]+ 479.10036 199.4
[M+H-H2O]+ 423.13446 199.1
[M+HCOO]- 485.13540 225.3
[M+CH3COO]- 499.15105 221.1
[M+Na-2H]- 461.11187 208.6
[M]+ 440.13665 201.7
[M]- 440.13775 201.7
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.