CID 3001752

4,6-diamino-7-(phenoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide

Structural Information

Molecular Formula
C14H14N6OS
SMILES
C1=CC=C(C=C1)OCN2C(=C(C3=C(N=CN=C32)N)C(=S)N)N
InChI
InChI=1S/C14H14N6OS/c15-11-9-10(13(17)22)12(16)20(14(9)19-6-18-11)7-21-8-4-2-1-3-5-8/h1-6H,7,16H2,(H2,17,22)(H2,15,18,19)
InChIKey
KRZQOKOWAWHAFA-UHFFFAOYSA-N
Compound name
4,6-diamino-7-(phenoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.09497 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.102246 168.3
[M+Na]+ 337.084188 178.8
[M-H]- 313.087694 172.4
[M+NH4]+ 332.128793 181.2
[M+K]+ 353.058128 172.2
[M+H-H2O]+ 297.092230 159.9
[M+HCOO]- 359.093171 186.5
[M+CH3COO]- 373.108821 179.1
[M+Na-2H]- 335.069636 170.8
[M]+ 314.09442142 169.4
[M]- 314.09551858 169.4
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.