CID 135409017

Nsc653418

Structural Information

Molecular Formula
C11H10N10O2
SMILES
C1=NC2=C(C(=O)N1)N=NN2CCCN3C4=C(C(=O)NC=N4)N=N3
InChI
InChI=1S/C11H10N10O2/c22-10-6-8(12-4-14-10)20(18-16-6)2-1-3-21-9-7(17-19-21)11(23)15-5-13-9/h4-5H,1-3H2,(H,12,14,22)(H,13,15,23)
InChIKey
ZAPPSJLNEAOBKS-UHFFFAOYSA-N
Compound name
3-[3-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)propyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.09882 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10610 174.1
[M+Na]+ 337.08804 189.1
[M-H]- 313.09154 170.8
[M+NH4]+ 332.13264 179.6
[M+K]+ 353.06198 180.3
[M+H-H2O]+ 297.09608 163.4
[M+HCOO]- 359.09702 186.9
[M+CH3COO]- 373.11267 182.8
[M+Na-2H]- 335.07349 179.5
[M]+ 314.09827 178.1
[M]- 314.09937 178.1
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.