CID 5469266

Ra-9

Structural Information

Molecular Formula
C19H15N3O5
SMILES
C\1NC/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C1=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-10,20H,11-12H2/b15-9+,16-10+
InChIKey
YUYPWAMLWZVHAE-KAVGSWPWSA-N
Compound name
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

5
Patents

365.10117 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10845 186.1
[M+Na]+ 388.09039 188.2
[M-H]- 364.09389 192.0
[M+NH4]+ 383.13499 193.1
[M+K]+ 404.06433 173.9
[M+H-H2O]+ 348.09843 184.6
[M+HCOO]- 410.09937 204.5
[M+CH3COO]- 424.11502 200.3
[M+Na-2H]- 386.07584 190.6
[M]+ 365.10062 176.5
[M]- 365.10172 176.5
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