CID 452493

127945-89-5

Structural Information

Molecular Formula
C12H15N5O2S
SMILES
CSC1=C(C2=C(N=CN=C2N1C[C@H](CCO)O)N)C#N
InChI
InChI=1S/C12H15N5O2S/c1-20-12-8(4-13)9-10(14)15-6-16-11(9)17(12)5-7(19)2-3-18/h6-7,18-19H,2-3,5H2,1H3,(H2,14,15,16)/t7-/m0/s1
InChIKey
CHWNGCWJHHPDRH-ZETCQYMHSA-N
Compound name
4-amino-7-[(2S)-2,4-dihydroxybutyl]-6-methylsulfanylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.09464 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10192 167.0
[M+Na]+ 316.08386 178.0
[M-H]- 292.08736 165.0
[M+NH4]+ 311.12846 179.0
[M+K]+ 332.05780 173.3
[M+H-H2O]+ 276.09190 153.1
[M+HCOO]- 338.09284 177.0
[M+CH3COO]- 352.10849 210.0
[M+Na-2H]- 314.06931 166.9
[M]+ 293.09409 165.3
[M]- 293.09519 165.3
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.