CID 66545093

7-tert-butyl 4-ethyl 7h-pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate

Structural Information

Molecular Formula
C14H17N3O4
SMILES
CCOC(=O)C1=C2C=CN(C2=NC=N1)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H17N3O4/c1-5-20-12(18)10-9-6-7-17(11(9)16-8-15-10)13(19)21-14(2,3)4/h6-8H,5H2,1-4H3
InChIKey
XWJWIGDIHMKNHJ-UHFFFAOYSA-N
Compound name
7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.12192 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12920 167.3
[M+Na]+ 314.11114 177.0
[M-H]- 290.11464 168.8
[M+NH4]+ 309.15574 182.1
[M+K]+ 330.08508 175.3
[M+H-H2O]+ 274.11918 159.6
[M+HCOO]- 336.12012 185.9
[M+CH3COO]- 350.13577 199.9
[M+Na-2H]- 312.09659 171.7
[M]+ 291.12137 174.5
[M]- 291.12247 174.5
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.