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]+ 292.129196 167.3
[M+Na]+ 314.111138 177.0
[M-H]- 290.114644 168.8
[M+NH4]+ 309.155743 182.1
[M+K]+ 330.085078 175.3
[M+H-H2O]+ 274.119180 159.6
[M+HCOO]- 336.120121 185.9
[M+CH3COO]- 350.135771 199.9
[M+Na-2H]- 312.096586 171.7
[M]+ 291.12137142 174.5
[M]- 291.12246858 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.