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]+ 383.09862 187.2
[M+Na]+ 405.08056 188.6
[M-H]- 381.08406 197.2
[M+NH4]+ 400.12516 194.4
[M+K]+ 421.05450 180.1
[M+H-H2O]+ 365.08860 185.5
[M+HCOO]- 427.08954 210.6
[M+CH3COO]- 441.10519 210.5
[M+Na-2H]- 403.06601 193.4
[M]+ 382.09079 185.1
[M]- 382.09189 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.