CID 95176

1h-purine, 6-(2-propynylthio)-

Structural Information

Molecular Formula
C8H6N4S
SMILES
C#CCSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C8H6N4S/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h1,4-5H,3H2,(H,9,10,11,12)
InChIKey
XUTFGQCVGBZCJL-UHFFFAOYSA-N
Compound name
6-prop-2-ynylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.03131 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03859 137.1
[M+Na]+ 213.02053 150.4
[M+NH4]+ 208.06513 141.5
[M+K]+ 228.99447 140.8
[M-H]- 189.02403 129.4
[M+Na-2H]- 211.00598 140.0
[M]+ 190.03076 136.4
[M]- 190.03186 136.4
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

No patent data available for this compound.