CID 18442821

365996-87-8

Structural Information

Molecular Formula
C12H17N3O4S
SMILES
CC(C)(C)OC(=O)N1CC2=CN=C(N=C2C1)S(=O)(=O)C
InChI
InChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3
InChIKey
OWHKZXFLURWFDL-UHFFFAOYSA-N
Compound name
tert-butyl 2-methylsulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

299.09396 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10124 169.7
[M+Na]+ 322.08318 179.1
[M-H]- 298.08668 171.0
[M+NH4]+ 317.12778 184.7
[M+K]+ 338.05712 177.0
[M+H-H2O]+ 282.09122 163.7
[M+HCOO]- 344.09216 180.7
[M+CH3COO]- 358.10781 197.8
[M+Na-2H]- 320.06863 172.7
[M]+ 299.09341 175.2
[M]- 299.09451 175.2
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