CID 135538714

127945-69-1

Structural Information

Molecular Formula
C11H13N5O3S
SMILES
CSC1=C(C2=C(N1CC(CO)O)N=C(NC2=O)N)C#N
InChI
InChI=1S/C11H13N5O3S/c1-20-10-6(2-12)7-8(14-11(13)15-9(7)19)16(10)3-5(18)4-17/h5,17-18H,3-4H2,1H3,(H3,13,14,15,19)
InChIKey
FWVFSTMVVXVNBP-UHFFFAOYSA-N
Compound name
2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.0739 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08118 168.1
[M+Na]+ 318.06312 179.6
[M-H]- 294.06662 165.4
[M+NH4]+ 313.10772 179.4
[M+K]+ 334.03706 174.6
[M+H-H2O]+ 278.07116 154.8
[M+HCOO]- 340.07210 177.3
[M+CH3COO]- 354.08775 208.0
[M+Na-2H]- 316.04857 167.3
[M]+ 295.07335 165.3
[M]- 295.07445 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.