CID 3001753

Chembl116194

Structural Information

Molecular Formula
C10H13N5OS
SMILES
CCOCN1C=C(C2=C(N=CN=C21)N)C(=S)N
InChI
InChI=1S/C10H13N5OS/c1-2-16-5-15-3-6(9(12)17)7-8(11)13-4-14-10(7)15/h3-4H,2,5H2,1H3,(H2,12,17)(H2,11,13,14)
InChIKey
SAZSZGUBNFVXBH-UHFFFAOYSA-N
Compound name
4-amino-7-(ethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

251.08408 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09136 153.6
[M+Na]+ 274.07330 164.5
[M-H]- 250.07680 154.6
[M+NH4]+ 269.11790 169.9
[M+K]+ 290.04724 159.7
[M+H-H2O]+ 234.08134 146.2
[M+HCOO]- 296.08228 171.1
[M+CH3COO]- 310.09793 197.6
[M+Na-2H]- 272.05875 155.8
[M]+ 251.08353 156.7
[M]- 251.08463 156.7
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