CID 54617

Brn 5102969

Structural Information

Molecular Formula
C10H7N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N=NC(=N2)C(C#N)C#N
InChI
InChI=1S/C10H7N7O2/c1-16-8-6(9(18)17(2)10(16)19)14-15-7(13-8)5(3-11)4-12/h5H,1-2H3
InChIKey
ZXMHCDKXDNLPFD-UHFFFAOYSA-N
Compound name
2-(5,7-dimethyl-6,8-dioxopyrimido[4,5-e][1,2,4]triazin-3-yl)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.06613 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07341 155.5
[M+Na]+ 280.05535 165.6
[M-H]- 256.05885 152.9
[M+NH4]+ 275.09995 161.7
[M+K]+ 296.02929 162.6
[M+H-H2O]+ 240.06339 136.6
[M+HCOO]- 302.06433 162.4
[M+CH3COO]- 316.07998 224.7
[M+Na-2H]- 278.04080 157.6
[M]+ 257.06558 148.5
[M]- 257.06668 148.5
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.