CID 3004163

Nsc633667

Structural Information

Molecular Formula
C9H8N4OS
SMILES
C#CCOCN1C=NC2=C1NC=NC2=S
InChI
InChI=1S/C9H8N4OS/c1-2-3-14-6-13-5-12-7-8(13)10-4-11-9(7)15/h1,4-5H,3,6H2,(H,10,11,15)
InChIKey
BPYNYJRQOWSNMV-UHFFFAOYSA-N
Compound name
9-(prop-2-ynoxymethyl)-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.04189 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04917 146.2
[M+Na]+ 243.03111 159.7
[M-H]- 219.03461 143.2
[M+NH4]+ 238.07571 160.2
[M+K]+ 259.00505 154.0
[M+H-H2O]+ 203.03915 132.2
[M+HCOO]- 265.04009 155.8
[M+CH3COO]- 279.05574 156.4
[M+Na-2H]- 241.01656 148.8
[M]+ 220.04134 144.2
[M]- 220.04244 144.2
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.