CID 396580

328390-10-9

Structural Information

Molecular Formula
C9H8N4S
SMILES
CSC1=NC=NC2=C1C=NN2CC#C
InChI
InChI=1S/C9H8N4S/c1-3-4-13-8-7(5-12-13)9(14-2)11-6-10-8/h1,5-6H,4H2,2H3
InChIKey
LZIZCEMJICXOAR-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-1-prop-2-ynylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

204.04697 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.05425 141.3
[M+Na]+ 227.03619 155.3
[M-H]- 203.03969 139.6
[M+NH4]+ 222.08079 156.7
[M+K]+ 243.01013 150.3
[M+H-H2O]+ 187.04423 127.1
[M+HCOO]- 249.04517 152.0
[M+CH3COO]- 263.06082 152.4
[M+Na-2H]- 225.02164 144.5
[M]+ 204.04642 140.4
[M]- 204.04752 140.4
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.