CID 6479348

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

Structural Information

Molecular Formula
C21H19N3O7
SMILES
CCN1C/C(=C\C2=CC(=C(C=C2)[N+](=O)[O-])O)/C(=O)/C(=C/C3=CC(=C(C=C3)[N+](=O)[O-])O)/C1
InChI
InChI=1S/C21H19N3O7/c1-2-22-11-15(7-13-3-5-17(23(28)29)19(25)9-13)21(27)16(12-22)8-14-4-6-18(24(30)31)20(26)10-14/h3-10,25-26H,2,11-12H2,1H3/b15-7+,16-8+
InChIKey
RRCYWJZLEOWRJS-BGPOSVGRSA-N
Compound name
(3E,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-nitrophenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.1223 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.12958 200.2
[M+Na]+ 448.11152 202.9
[M-H]- 424.11502 205.5
[M+NH4]+ 443.15612 204.7
[M+K]+ 464.08546 189.0
[M+H-H2O]+ 408.11956 198.7
[M+HCOO]- 470.12050 216.6
[M+CH3COO]- 484.13615 211.5
[M+Na-2H]- 446.09697 202.6
[M]+ 425.12175 193.2
[M]- 425.12285 193.2
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.