CID 18442820

6-tert-butyl 2-methyl 5h,6h,7h-pyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate

Structural Information

Molecular Formula
C13H17N3O4
SMILES
CC(C)(C)OC(=O)N1CC2=CN=C(N=C2C1)C(=O)OC
InChI
InChI=1S/C13H17N3O4/c1-13(2,3)20-12(18)16-6-8-5-14-10(11(17)19-4)15-9(8)7-16/h5H,6-7H2,1-4H3
InChIKey
SFGJZWXBHBVJPV-UHFFFAOYSA-N
Compound name
6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

279.12192 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12920 164.7
[M+Na]+ 302.11114 172.8
[M-H]- 278.11464 165.6
[M+NH4]+ 297.15574 179.8
[M+K]+ 318.08508 171.8
[M+H-H2O]+ 262.11918 157.3
[M+HCOO]- 324.12012 180.8
[M+CH3COO]- 338.13577 197.6
[M+Na-2H]- 300.09659 167.8
[M]+ 279.12137 168.7
[M]- 279.12247 168.7
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

patents stripe