CID 5468197

Nsc666038

Structural Information

Molecular Formula
C20H17N3O5
SMILES
CN1C/C(=C\C2=CC=CC=C2[N+](=O)[O-])/C(=O)/C(=C/C3=CC=CC=C3[N+](=O)[O-])/C1
InChI
InChI=1S/C20H17N3O5/c1-21-12-16(10-14-6-2-4-8-18(14)22(25)26)20(24)17(13-21)11-15-7-3-5-9-19(15)23(27)28/h2-11H,12-13H2,1H3/b16-10+,17-11+
InChIKey
BHUSMMHAJOOVIE-OTYYAQKOSA-N
Compound name
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

379.11682 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12410 191.8
[M+Na]+ 402.10604 194.8
[M-H]- 378.10954 199.2
[M+NH4]+ 397.15064 199.2
[M+K]+ 418.07998 181.1
[M+H-H2O]+ 362.11408 189.9
[M+HCOO]- 424.11502 211.2
[M+CH3COO]- 438.13067 206.9
[M+Na-2H]- 400.09149 195.5
[M]+ 379.11627 184.5
[M]- 379.11737 184.5
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.