CID 284060

Nsc139669

Structural Information

Molecular Formula
C12H18N6O6
SMILES
CCOC(=O)N1C2=C(NNN1C(=O)OCC)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C12H18N6O6/c1-5-23-11(21)17-7-8(13-14-18(17)12(22)24-6-2)15(3)10(20)16(4)9(7)19/h13-14H,5-6H2,1-4H3
InChIKey
WJHOBSSLDBKTSK-UHFFFAOYSA-N
Compound name
diethyl 5,7-dimethyl-6,8-dioxo-3,4-dihydropyrimido[4,5-e]tetrazine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.12878 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13606 179.2
[M+Na]+ 365.11800 191.2
[M-H]- 341.12150 175.0
[M+NH4]+ 360.16260 185.0
[M+K]+ 381.09194 186.8
[M+H-H2O]+ 325.12604 170.2
[M+HCOO]- 387.12698 191.1
[M+CH3COO]- 401.14263 207.5
[M+Na-2H]- 363.10345 181.5
[M]+ 342.12823 184.6
[M]- 342.12933 184.7
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.