CID 5351435

B-ap15

Structural Information

Molecular Formula
C22H17N3O6
SMILES
C=CC(=O)N1C/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C1
InChI
InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h2-12H,1,13-14H2/b17-11+,18-12+
InChIKey
GFARQYQBWJLZMW-JYFOCSDGSA-N
Compound name
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

51
Patents

419.11172 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11900 200.9
[M+Na]+ 442.10094 203.0
[M-H]- 418.10444 208.0
[M+NH4]+ 437.14554 206.4
[M+K]+ 458.07488 189.1
[M+H-H2O]+ 402.10898 198.8
[M+HCOO]- 464.10992 219.2
[M+CH3COO]- 478.12557 212.9
[M+Na-2H]- 440.08639 203.0
[M]+ 419.11117 193.4
[M]- 419.11227 193.4
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

patents stripe