CID 3073313

Pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-7(6h)-butanoic acid, 6-oxo-, sodium salt

Structural Information

Molecular Formula
C13H12N4O3
SMILES
C1=CN(C(=O)C2=C1N3C(=CC=N3)N=C2)CCCC(=O)O
InChI
InChI=1S/C13H12N4O3/c18-12(19)2-1-6-16-7-4-10-9(13(16)20)8-14-11-3-5-15-17(10)11/h3-5,7-8H,1-2,6H2,(H,18,19)
InChIKey
CUQGEGYCPOQNSY-UHFFFAOYSA-N
Compound name
4-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.09094 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.098216 159.9
[M+Na]+ 295.080158 171.4
[M-H]- 271.083664 159.7
[M+NH4]+ 290.124763 174.0
[M+K]+ 311.054098 166.4
[M+H-H2O]+ 255.088200 151.0
[M+HCOO]- 317.089141 177.9
[M+CH3COO]- 331.104791 171.3
[M+Na-2H]- 293.065606 166.4
[M]+ 272.09039142 164.4
[M]- 272.09148858 164.4
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.