CID 135765147

Brn 0728707

Structural Information

Molecular Formula
C12H10N6O8
SMILES
CC(=O)OC1C(=O)NC(=NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])NC1=O
InChI
InChI=1S/C12H10N6O8/c1-5(19)26-9-10(20)13-12(14-11(9)21)16-15-7-3-2-6(17(22)23)4-8(7)18(24)25/h2-4,9,15H,1H3,(H2,13,14,16,20,21)
InChIKey
DAXMOONHEUNRHM-UHFFFAOYSA-N
Compound name
[2-[(2,4-dinitrophenyl)hydrazinylidene]-4,6-dioxo-1,3-diazinan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.056 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06328 171.3
[M+Na]+ 389.04522 173.8
[M-H]- 365.04872 174.2
[M+NH4]+ 384.08982 176.8
[M+K]+ 405.01916 163.2
[M+H-H2O]+ 349.05326 170.6
[M+HCOO]- 411.05420 191.3
[M+CH3COO]- 425.06985 203.3
[M+Na-2H]- 387.03067 179.3
[M]+ 366.05545 163.7
[M]- 366.05655 163.7
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.