CID 135463275

Nsc679062

Structural Information

Molecular Formula
C12H9N5O4
SMILES
C1=CC(=CC=C1CC(=O)O)N2C3=C(C(=O)NNC3=O)N=N2
InChI
InChI=1S/C12H9N5O4/c18-8(19)5-6-1-3-7(4-2-6)17-10-9(13-16-17)11(20)14-15-12(10)21/h1-4H,5H2,(H,14,20)(H,15,21)(H,18,19)
InChIKey
ZUDGBFUHSIHDKS-UHFFFAOYSA-N
Compound name
2-[4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.06546 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07274 162.4
[M+Na]+ 310.05468 174.3
[M-H]- 286.05818 161.5
[M+NH4]+ 305.09928 171.9
[M+K]+ 326.02862 167.6
[M+H-H2O]+ 270.06272 153.2
[M+HCOO]- 332.06366 178.2
[M+CH3COO]- 346.07931 172.6
[M+Na-2H]- 308.04013 167.2
[M]+ 287.06491 163.3
[M]- 287.06601 163.3
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.