CID 135538708

127945-64-6

Structural Information

Molecular Formula
C11H15N5O4S
SMILES
CSC1=C(C2=C(N1COCCO)N=C(NC2=O)N)C(=O)N
InChI
InChI=1S/C11H15N5O4S/c1-21-10-5(7(12)18)6-8(14-11(13)15-9(6)19)16(10)4-20-3-2-17/h17H,2-4H2,1H3,(H2,12,18)(H3,13,14,15,19)
InChIKey
XHSHSQUPDNULPA-UHFFFAOYSA-N
Compound name
2-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.08447 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09175 167.1
[M+Na]+ 336.07369 177.3
[M-H]- 312.07719 165.7
[M+NH4]+ 331.11829 179.3
[M+K]+ 352.04763 172.0
[M+H-H2O]+ 296.08173 160.1
[M+HCOO]- 358.08267 181.7
[M+CH3COO]- 372.09832 204.9
[M+Na-2H]- 334.05914 167.2
[M]+ 313.08392 171.0
[M]- 313.08502 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.