CID 3073311

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

Structural Information

Molecular Formula
C12H10N4O3
SMILES
C1=CN(C(=O)C2=C1N3C(=CC=N3)N=C2)CCC(=O)O
InChI
InChI=1S/C12H10N4O3/c17-11(18)3-6-15-5-2-9-8(12(15)19)7-13-10-1-4-14-16(9)10/h1-2,4-5,7H,3,6H2,(H,17,18)
InChIKey
XINBZAXMWMUCFK-UHFFFAOYSA-N
Compound name
3-(10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0753 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.082576 155.3
[M+Na]+ 281.064518 167.3
[M-H]- 257.068024 155.4
[M+NH4]+ 276.109123 170.1
[M+K]+ 297.038458 162.5
[M+H-H2O]+ 241.072560 146.7
[M+HCOO]- 303.073501 173.7
[M+CH3COO]- 317.089151 167.2
[M+Na-2H]- 279.049966 162.4
[M]+ 258.07475142 159.6
[M]- 258.07584858 159.6
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.