CID 53488065

1706449-45-7

Structural Information

Molecular Formula
C15H23N3O4
SMILES
CCOC(=O)C1=C2CN(CCC2=NN1C)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H23N3O4/c1-6-21-13(19)12-10-9-18(14(20)22-15(2,3)4)8-7-11(10)16-17(12)5/h6-9H2,1-5H3
InChIKey
WCJJZLZYQFJHDD-UHFFFAOYSA-N
Compound name
5-O-tert-butyl 3-O-ethyl 2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.16885 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.17613 174.9
[M+Na]+ 332.15807 182.0
[M-H]- 308.16157 175.4
[M+NH4]+ 327.20267 189.0
[M+K]+ 348.13201 180.8
[M+H-H2O]+ 292.16611 167.6
[M+HCOO]- 354.16705 188.8
[M+CH3COO]- 368.18270 205.2
[M+Na-2H]- 330.14352 175.4
[M]+ 309.16830 178.6
[M]- 309.16940 178.6
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.