CID 3006456

Chembl299814

Structural Information

Molecular Formula
C10H13N5S
SMILES
CCCN1C=C(C2=C(N=CN=C21)N)C(=S)N
InChI
InChI=1S/C10H13N5S/c1-2-3-15-4-6(9(12)16)7-8(11)13-5-14-10(7)15/h4-5H,2-3H2,1H3,(H2,12,16)(H2,11,13,14)
InChIKey
FJACMIHJVXEAGY-UHFFFAOYSA-N
Compound name
4-amino-7-propylpyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.08917 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09645 150.7
[M+Na]+ 258.07839 161.8
[M-H]- 234.08189 151.7
[M+NH4]+ 253.12299 167.7
[M+K]+ 274.05233 156.5
[M+H-H2O]+ 218.08643 143.4
[M+HCOO]- 280.08737 168.0
[M+CH3COO]- 294.10302 162.8
[M+Na-2H]- 256.06384 152.7
[M]+ 235.08862 152.4
[M]- 235.08972 152.4
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.