CID 4645215

330677-34-4

Structural Information

Molecular Formula
C18H14N4O6
SMILES
CC(C1=CC=CO1)N(C2=CC=CC=N2)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H14N4O6/c1-12(16-5-4-8-28-16)20(17-6-2-3-7-19-17)18(23)13-9-14(21(24)25)11-15(10-13)22(26)27/h2-12H,1H3
InChIKey
XDZYHONFDXMVJA-UHFFFAOYSA-N
Compound name
N-[1-(furan-2-yl)ethyl]-3,5-dinitro-N-pyridin-2-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.09134 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.098616 187.2
[M+Na]+ 405.080558 188.6
[M-H]- 381.084064 197.2
[M+NH4]+ 400.125163 194.4
[M+K]+ 421.054498 180.1
[M+H-H2O]+ 365.088600 185.5
[M+HCOO]- 427.089541 210.6
[M+CH3COO]- 441.105191 210.5
[M+Na-2H]- 403.066006 193.4
[M]+ 382.09079142 185.1
[M]- 382.09188858 185.1
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.