CID 510434

Chembl297893

Structural Information

Molecular Formula
C8H9N5O
SMILES
CN1C=C(C2=C(N=CN=C21)N)C(=O)N
InChI
InChI=1S/C8H9N5O/c1-13-2-4(7(10)14)5-6(9)11-3-12-8(5)13/h2-3H,1H3,(H2,10,14)(H2,9,11,12)
InChIKey
QUNBTLKTXICAAL-UHFFFAOYSA-N
Compound name
4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

191.0807 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.08798 138.9
[M+Na]+ 214.06992 150.3
[M-H]- 190.07342 140.3
[M+NH4]+ 209.11452 156.9
[M+K]+ 230.04386 146.9
[M+H-H2O]+ 174.07796 131.3
[M+HCOO]- 236.07890 162.3
[M+CH3COO]- 250.09455 187.9
[M+Na-2H]- 212.05537 144.9
[M]+ 191.08015 139.0
[M]- 191.08125 139.0
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

patents stripe