CID 338261

23536-26-7

Structural Information

Molecular Formula
C11H7N3O5
SMILES
C1=CC(=CC=C1C=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]
InChI
InChI=1S/C11H7N3O5/c15-9-8(10(16)13-11(17)12-9)5-6-1-3-7(4-2-6)14(18)19/h1-5H,(H2,12,13,15,16,17)
InChIKey
FGFXOLJQAAPECN-UHFFFAOYSA-N
Compound name
5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

261.03857 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.04585 153.6
[M+Na]+ 284.02779 160.4
[M-H]- 260.03129 155.3
[M+NH4]+ 279.07239 165.0
[M+K]+ 300.00173 151.3
[M+H-H2O]+ 244.03583 150.2
[M+HCOO]- 306.03677 171.4
[M+CH3COO]- 320.05242 182.4
[M+Na-2H]- 282.01324 158.7
[M]+ 261.03802 146.3
[M]- 261.03912 146.3
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