CID 392335

Nsc692611

Structural Information

Molecular Formula
C12H11N3O6
SMILES
COC(=O)N1C(=O)N(C(=O)N1C(=O)OC)C2=CC=CC=C2
InChI
InChI=1S/C12H11N3O6/c1-20-11(18)14-9(16)13(8-6-4-3-5-7-8)10(17)15(14)12(19)21-2/h3-7H,1-2H3
InChIKey
CYKNMYXRNSGXHN-UHFFFAOYSA-N
Compound name
dimethyl 3,5-dioxo-4-phenyl-1,2,4-triazolidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.0648 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07208 158.4
[M+Na]+ 316.05402 169.4
[M-H]- 292.05752 162.9
[M+NH4]+ 311.09862 171.8
[M+K]+ 332.02796 167.9
[M+H-H2O]+ 276.06206 149.9
[M+HCOO]- 338.06300 180.2
[M+CH3COO]- 352.07865 197.7
[M+Na-2H]- 314.03947 160.2
[M]+ 293.06425 164.8
[M]- 293.06535 164.8
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.