CID 135489809

Nsc679061

Structural Information

Molecular Formula
C8H9N5O4
SMILES
C(CC(=O)O)CN1C2=C(C(=O)NNC2=O)N=N1
InChI
InChI=1S/C8H9N5O4/c14-4(15)2-1-3-13-6-5(9-12-13)7(16)10-11-8(6)17/h1-3H2,(H,10,16)(H,11,17)(H,14,15)
InChIKey
PBZLPVABAXQWPI-UHFFFAOYSA-N
Compound name
4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.06546 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07274 149.7
[M+Na]+ 262.05468 161.4
[M-H]- 238.05818 145.2
[M+NH4]+ 257.09928 161.5
[M+K]+ 278.02862 156.3
[M+H-H2O]+ 222.06272 141.7
[M+HCOO]- 284.06366 165.7
[M+CH3COO]- 298.07931 183.3
[M+Na-2H]- 260.04013 154.9
[M]+ 239.06491 151.3
[M]- 239.06601 151.3
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.