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 138.4
[M+Na]+ 213.02053 151.6
[M-H]- 189.02403 135.2
[M+NH4]+ 208.06513 153.4
[M+K]+ 228.99447 146.1
[M+H-H2O]+ 173.02857 124.3
[M+HCOO]- 235.02951 148.0
[M+CH3COO]- 249.04516 149.0
[M+Na-2H]- 211.00598 142.2
[M]+ 190.03076 135.2
[M]- 190.03186 135.2
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.