CID 3002177

4-amino-7-(4-methoxybenzyl)pyrrolo(2,3-d)pyrimidine-5-thiocarboxamide

Structural Information

Molecular Formula
C15H15N5OS
SMILES
COC1=CC=C(C=C1)CN2C=C(C3=C(N=CN=C32)N)C(=S)N
InChI
InChI=1S/C15H15N5OS/c1-21-10-4-2-9(3-5-10)6-20-7-11(14(17)22)12-13(16)18-8-19-15(12)20/h2-5,7-8H,6H2,1H3,(H2,17,22)(H2,16,18,19)
InChIKey
LOYRVTGKDABSJD-UHFFFAOYSA-N
Compound name
4-amino-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

313.09973 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10701 170.6
[M+Na]+ 336.08895 181.6
[M-H]- 312.09245 175.0
[M+NH4]+ 331.13355 184.2
[M+K]+ 352.06289 175.0
[M+H-H2O]+ 296.09699 162.3
[M+HCOO]- 358.09793 188.0
[M+CH3COO]- 372.11358 181.8
[M+Na-2H]- 334.07440 172.4
[M]+ 313.09918 173.6
[M]- 313.10028 173.6
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