CID 25220754

5-tert-butyl 3-ethyl 1h,4h,5h,6h,7h-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C14H21N3O4
SMILES
CCOC(=O)C1=NNC2=C1CN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H21N3O4/c1-5-20-12(18)11-9-8-17(7-6-10(9)15-16-11)13(19)21-14(2,3)4/h5-8H2,1-4H3,(H,15,16)
InChIKey
XLEGNBXLLFAJCK-UHFFFAOYSA-N
Compound name
5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

161
Patents

295.1532 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16048 171.3
[M+Na]+ 318.14242 177.5
[M-H]- 294.14592 170.2
[M+NH4]+ 313.18702 184.9
[M+K]+ 334.11636 175.6
[M+H-H2O]+ 278.15046 164.0
[M+HCOO]- 340.15140 184.1
[M+CH3COO]- 354.16705 198.5
[M+Na-2H]- 316.12787 172.4
[M]+ 295.15265 172.4
[M]- 295.15375 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe