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]+ 315.10225 168.3
[M+Na]+ 337.08419 178.8
[M-H]- 313.08769 172.4
[M+NH4]+ 332.12879 181.2
[M+K]+ 353.05813 172.2
[M+H-H2O]+ 297.09223 159.9
[M+HCOO]- 359.09317 186.5
[M+CH3COO]- 373.10882 179.1
[M+Na-2H]- 335.06964 170.8
[M]+ 314.09442 169.4
[M]- 314.09552 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.