CID 3073305

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

Structural Information

Molecular Formula
C14H12N4O5
SMILES
CCOC(=O)C1=C2N=CC3=C(N2N=C1)C=CN(C3=O)CC(=O)O
InChI
InChI=1S/C14H12N4O5/c1-2-23-14(22)9-6-16-18-10-3-4-17(7-11(19)20)13(21)8(10)5-15-12(9)18/h3-6H,2,7H2,1H3,(H,19,20)
InChIKey
QSJQMTPELHHKMH-UHFFFAOYSA-N
Compound name
2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.08078 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08806 168.7
[M+Na]+ 339.07000 180.1
[M-H]- 315.07350 169.1
[M+NH4]+ 334.11460 181.0
[M+K]+ 355.04394 176.3
[M+H-H2O]+ 299.07804 160.1
[M+HCOO]- 361.07898 185.9
[M+CH3COO]- 375.09463 204.1
[M+Na-2H]- 337.05545 173.3
[M]+ 316.08023 175.5
[M]- 316.08133 175.5
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.