CID 135538710

7-cn-8-mes-acyclic-7-deaza-dg

Structural Information

Molecular Formula
C11H13N5O3S
SMILES
CSC1=C(C2=C(N1COCCO)N=C(NC2=O)N)C#N
InChI
InChI=1S/C11H13N5O3S/c1-20-10-6(4-12)7-8(14-11(13)15-9(7)18)16(10)5-19-3-2-17/h17H,2-3,5H2,1H3,(H3,13,14,15,18)
InChIKey
CBEBPNKZQJRLPX-UHFFFAOYSA-N
Compound name
2-amino-7-(2-hydroxyethoxymethyl)-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

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08118 165.6
[M+Na]+ 318.06312 177.8
[M-H]- 294.06662 163.9
[M+NH4]+ 313.10772 177.6
[M+K]+ 334.03706 173.0
[M+H-H2O]+ 278.07116 151.9
[M+HCOO]- 340.07210 177.0
[M+CH3COO]- 354.08775 209.1
[M+Na-2H]- 316.04857 166.2
[M]+ 295.07335 164.9
[M]- 295.07445 164.9
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.