CID 6479344

3,5-bis(4-hydroxy-3-nitrobenzylidene)-1-methylpiperidin-4-one

Structural Information

Molecular Formula
C20H17N3O7
SMILES
CN1C/C(=C\C2=CC(=C(C=C2)O)[N+](=O)[O-])/C(=O)/C(=C/C3=CC(=C(C=C3)O)[N+](=O)[O-])/C1
InChI
InChI=1S/C20H17N3O7/c1-21-10-14(6-12-2-4-18(24)16(8-12)22(27)28)20(26)15(11-21)7-13-3-5-19(25)17(9-13)23(29)30/h2-9,24-25H,10-11H2,1H3/b14-6+,15-7+
InChIKey
NZQALRWAIDPSOQ-MKFXEVHTSA-N
Compound name
(3E,5E)-3,5-bis[(4-hydroxy-3-nitrophenyl)methylidene]-1-methylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.10666 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.11394 195.6
[M+Na]+ 434.09588 198.7
[M-H]- 410.09938 201.2
[M+NH4]+ 429.14048 200.7
[M+K]+ 450.06982 185.1
[M+H-H2O]+ 394.10392 194.4
[M+HCOO]- 456.10486 212.4
[M+CH3COO]- 470.12051 208.6
[M+Na-2H]- 432.08133 198.5
[M]+ 411.10611 188.3
[M]- 411.10721 188.3
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.