CID 3001754

Chembl117969

Structural Information

Molecular Formula
C11H15N5O2S
SMILES
COCCOCN1C=C(C2=C(N=CN=C21)N)C(=S)N
InChI
InChI=1S/C11H15N5O2S/c1-17-2-3-18-6-16-4-7(10(13)19)8-9(12)14-5-15-11(8)16/h4-5H,2-3,6H2,1H3,(H2,13,19)(H2,12,14,15)
InChIKey
UZPCKXQGKJUHMO-UHFFFAOYSA-N
Compound name
4-amino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

281.09464 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10192 160.6
[M+Na]+ 304.08386 170.6
[M-H]- 280.08736 161.3
[M+NH4]+ 299.12846 175.4
[M+K]+ 320.05780 166.3
[M+H-H2O]+ 264.09190 152.8
[M+HCOO]- 326.09284 177.9
[M+CH3COO]- 340.10849 202.8
[M+Na-2H]- 302.06931 162.5
[M]+ 281.09409 165.4
[M]- 281.09519 165.4
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

patents stripe