CID 25220754

518990-23-3

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

131
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 168.8
[M+Na]+ 318.14242 176.4
[M+NH4]+ 313.18702 172.8
[M+K]+ 334.11636 175.9
[M-H]- 294.14592 165.3
[M+Na-2H]- 316.12787 168.9
[M]+ 295.15265 168.3
[M]- 295.15375 168.3
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