CID 3073332

Pyrazolo(1,5-a)pyrido(3,4-e)pyrimidine-3-carboxylic acid, 6-methyl-, ethyl ester, 7-oxide

Structural Information

Molecular Formula
C13H12N4O3
SMILES
CCOC(=O)C1=C2N=CC3=C(N2N=C1)C=C[N+](=C3C)[O-]
InChI
InChI=1S/C13H12N4O3/c1-3-20-13(18)10-7-15-17-11-4-5-16(19)8(2)9(11)6-14-12(10)17/h4-7H,3H2,1-2H3
InChIKey
NCTXMORTTRZPAV-UHFFFAOYSA-N
Compound name
ethyl 10-methyl-11-oxido-2,3,7-triaza-11-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate
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 161.1
[M+Na]+ 295.080158 172.4
[M-H]- 271.083664 161.5
[M+NH4]+ 290.124763 175.2
[M+K]+ 311.054098 163.5
[M+H-H2O]+ 255.088200 156.9
[M+HCOO]- 317.089141 179.4
[M+CH3COO]- 331.104791 189.5
[M+Na-2H]- 293.065606 169.6
[M]+ 272.09039142 164.1
[M]- 272.09148858 164.1
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.