CID 3006454

Chembl51847

Structural Information

Molecular Formula
C8H9N5S
SMILES
CN1C=C(C2=C(N=CN=C21)N)C(=S)N
InChI
InChI=1S/C8H9N5S/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
XEEOAYRRMBDORM-UHFFFAOYSA-N
Compound name
4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

207.05786 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.065136 142.0
[M+Na]+ 230.047078 154.1
[M-H]- 206.050584 143.4
[M+NH4]+ 225.091683 160.2
[M+K]+ 246.021018 149.2
[M+H-H2O]+ 190.055120 135.2
[M+HCOO]- 252.056061 160.0
[M+CH3COO]- 266.071711 155.0
[M+Na-2H]- 228.032526 145.0
[M]+ 207.05731142 143.1
[M]- 207.05840858 143.1
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.