CID 465211

2-(4,7-dioxo-3a,5,6,7a-tetrahydrotriazolo[4,5-d]pyridazin-3-yl)acetic acid

Structural Information

Molecular Formula
C6H7N5O4
SMILES
C(C(=O)O)N1C2C(C(=O)NNC2=O)N=N1
InChI
InChI=1S/C6H7N5O4/c12-2(13)1-11-4-3(7-10-11)5(14)8-9-6(4)15/h3-4H,1H2,(H,8,14)(H,9,15)(H,12,13)
InChIKey
IIYSZAHTJYPPCW-UHFFFAOYSA-N
Compound name
2-(4,7-dioxo-3a,5,6,7a-tetrahydrotriazolo[4,5-d]pyridazin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.0498 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.05708 146.5
[M+Na]+ 236.03902 155.1
[M-H]- 212.04252 140.7
[M+NH4]+ 231.08362 158.8
[M+K]+ 252.01296 151.5
[M+H-H2O]+ 196.04706 138.7
[M+HCOO]- 258.04800 157.4
[M+CH3COO]- 272.06365 178.7
[M+Na-2H]- 234.02447 148.6
[M]+ 213.04925 141.8
[M]- 213.05035 141.8
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.