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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.