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

54
Patents

279.12192 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.129196 164.7
[M+Na]+ 302.111138 172.8
[M-H]- 278.114644 165.6
[M+NH4]+ 297.155743 179.8
[M+K]+ 318.085078 171.8
[M+H-H2O]+ 262.119180 157.3
[M+HCOO]- 324.120121 180.8
[M+CH3COO]- 338.135771 197.6
[M+Na-2H]- 300.096586 167.8
[M]+ 279.12137142 168.7
[M]- 279.12246858 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