CID 3006455

Chembl48547

Structural Information

Molecular Formula
C10H11N5S
SMILES
C=CCN1C=C(C2=C(N=CN=C21)N)C(=S)N
InChI
InChI=1S/C10H11N5S/c1-2-3-15-4-6(9(12)16)7-8(11)13-5-14-10(7)15/h2,4-5H,1,3H2,(H2,12,16)(H2,11,13,14)
InChIKey
CSAXBVWSFHOETD-UHFFFAOYSA-N
Compound name
4-amino-7-prop-2-enylpyrrolo[2,3-d]pyrimidine-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

233.07352 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.08080 150.2
[M+Na]+ 256.06274 161.6
[M-H]- 232.06624 151.3
[M+NH4]+ 251.10734 167.2
[M+K]+ 272.03668 155.7
[M+H-H2O]+ 216.07078 143.0
[M+HCOO]- 278.07172 167.7
[M+CH3COO]- 292.08737 162.4
[M+Na-2H]- 254.04819 152.2
[M]+ 233.07297 151.3
[M]- 233.07407 151.3
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.