CID 335591

Nsc692618

Structural Information

Molecular Formula
C14H14N6O4
SMILES
CN1C(=O)NN(C1=O)C2CN3C(=O)N(C(=O)N3C4=CC=CC=C24)C
InChI
InChI=1S/C14H14N6O4/c1-16-11(21)15-19(13(16)23)10-7-18-12(22)17(2)14(24)20(18)9-6-4-3-5-8(9)10/h3-6,10H,7H2,1-2H3,(H,15,21)
InChIKey
DDEZJLDMCFBNFP-UHFFFAOYSA-N
Compound name
2-methyl-6-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-5,6-dihydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.10767 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11495 177.3
[M+Na]+ 353.09689 193.1
[M-H]- 329.10039 180.2
[M+NH4]+ 348.14149 188.9
[M+K]+ 369.07083 186.3
[M+H-H2O]+ 313.10493 168.5
[M+HCOO]- 375.10587 194.0
[M+CH3COO]- 389.12152 188.6
[M+Na-2H]- 351.08234 177.9
[M]+ 330.10712 182.7
[M]- 330.10822 182.7
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.