CID 3006449

Chembl172213

Structural Information

Molecular Formula
C14H13N5S
SMILES
C1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C(=S)N
InChI
InChI=1S/C14H13N5S/c15-12-11-10(13(16)20)7-19(14(11)18-8-17-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,16,20)(H2,15,17,18)
InChIKey
AAIPSAOQUHRZPH-UHFFFAOYSA-N
Compound name
4-amino-7-benzylpyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

283.08917 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09645 162.2
[M+Na]+ 306.07839 173.1
[M-H]- 282.08189 166.4
[M+NH4]+ 301.12299 176.9
[M+K]+ 322.05233 166.1
[M+H-H2O]+ 266.08643 153.9
[M+HCOO]- 328.08737 179.8
[M+CH3COO]- 342.10302 173.7
[M+Na-2H]- 304.06384 165.1
[M]+ 283.08862 163.1
[M]- 283.08972 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.