CID 5757786

296801-16-6

Structural Information

Molecular Formula
C20H18N4O5
SMILES
CN(C)C1=C(C=C(C=C1)/C=C\2/C(=O)NC(=O)N(C2=O)CC3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H18N4O5/c1-22(2)16-9-8-14(11-17(16)24(28)29)10-15-18(25)21-20(27)23(19(15)26)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,25,27)/b15-10-
InChIKey
KQPAZRGNAIXQOA-GDNBJRDFSA-N
Compound name
(5Z)-1-benzyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.12772 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.13500 191.6
[M+Na]+ 417.11694 196.4
[M-H]- 393.12044 198.6
[M+NH4]+ 412.16154 198.1
[M+K]+ 433.09088 187.3
[M+H-H2O]+ 377.12498 184.9
[M+HCOO]- 439.12592 210.2
[M+CH3COO]- 453.14157 219.1
[M+Na-2H]- 415.10239 193.6
[M]+ 394.12717 187.5
[M]- 394.12827 187.5
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.