CID 452487

7-nh2co-8-mes-7-deaza-acyclo-da

Structural Information

Molecular Formula
C11H15N5O3S
SMILES
CSC1=C(C2=C(N=CN=C2N1COCCO)N)C(=O)N
InChI
InChI=1S/C11H15N5O3S/c1-20-11-7(9(13)18)6-8(12)14-4-15-10(6)16(11)5-19-3-2-17/h4,17H,2-3,5H2,1H3,(H2,13,18)(H2,12,14,15)
InChIKey
FXZWKAIVWWQEHN-UHFFFAOYSA-N
Compound name
4-amino-7-(2-hydroxyethoxymethyl)-6-methylsulfanylpyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

297.08957 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09685 163.9
[M+Na]+ 320.07879 173.9
[M-H]- 296.08229 163.6
[M+NH4]+ 315.12339 177.5
[M+K]+ 336.05273 169.4
[M+H-H2O]+ 280.08683 156.5
[M+HCOO]- 342.08777 179.8
[M+CH3COO]- 356.10342 204.0
[M+Na-2H]- 318.06424 165.0
[M]+ 297.08902 168.6
[M]- 297.09012 168.6
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

patents stripe