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]+ 259.08258 155.3
[M+Na]+ 281.06452 167.3
[M-H]- 257.06802 155.4
[M+NH4]+ 276.10912 170.1
[M+K]+ 297.03846 162.5
[M+H-H2O]+ 241.07256 146.7
[M+HCOO]- 303.07350 173.7
[M+CH3COO]- 317.08915 167.2
[M+Na-2H]- 279.04997 162.4
[M]+ 258.07475 159.6
[M]- 258.07585 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.