CID 3006451

Chembl171791

Structural Information

Molecular Formula
C15H15N5S
SMILES
CC1=CC(=CC=C1)CN2C=C(C3=C(N=CN=C32)N)C(=S)N
InChI
InChI=1S/C15H15N5S/c1-9-3-2-4-10(5-9)6-20-7-11(14(17)21)12-13(16)18-8-19-15(12)20/h2-5,7-8H,6H2,1H3,(H2,17,21)(H2,16,18,19)
InChIKey
KNHRGFXNFVXYQR-UHFFFAOYSA-N
Compound name
4-amino-7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

297.10483 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11211 167.6
[M+Na]+ 320.09405 178.9
[M-H]- 296.09755 172.0
[M+NH4]+ 315.13865 182.0
[M+K]+ 336.06799 171.7
[M+H-H2O]+ 280.10209 159.4
[M+HCOO]- 342.10303 184.8
[M+CH3COO]- 356.11868 178.9
[M+Na-2H]- 318.07950 169.2
[M]+ 297.10428 169.3
[M]- 297.10538 169.3
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