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]+ 208.06514 142.0
[M+Na]+ 230.04708 154.1
[M-H]- 206.05058 143.4
[M+NH4]+ 225.09168 160.2
[M+K]+ 246.02102 149.2
[M+H-H2O]+ 190.05512 135.2
[M+HCOO]- 252.05606 160.0
[M+CH3COO]- 266.07171 155.0
[M+Na-2H]- 228.03253 145.0
[M]+ 207.05731 143.1
[M]- 207.05841 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.