CID 3000766

9h-purine-6-thiol, 9-(2-propynyl)-

Structural Information

Molecular Formula
C8H6N4S
SMILES
C#CCN1C=NC2=C1NC=NC2=S
InChI
InChI=1S/C8H6N4S/c1-2-3-12-5-11-6-7(12)9-4-10-8(6)13/h1,4-5H,3H2,(H,9,10,13)
InChIKey
VFSPGPXOLYNOIM-UHFFFAOYSA-N
Compound name
9-prop-2-ynyl-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

190.03131 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03859 140.0
[M+Na]+ 213.02053 154.2
[M-H]- 189.02403 137.2
[M+NH4]+ 208.06513 155.3
[M+K]+ 228.99447 148.1
[M+H-H2O]+ 173.02857 126.3
[M+HCOO]- 235.02951 149.7
[M+CH3COO]- 249.04516 150.8
[M+Na-2H]- 211.00598 143.0
[M]+ 190.03076 136.5
[M]- 190.03186 136.5
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.