CID 16729515

Chembl247102

Structural Information

Molecular Formula
C11H8N4S
SMILES
C#CCN1C2=C(C=N1)C(=NC=N2)SCC#C
InChI
InChI=1S/C11H8N4S/c1-3-5-15-10-9(7-14-15)11(13-8-12-10)16-6-4-2/h1-2,7-8H,5-6H2
InChIKey
DQMVFPPDNNMTDI-UHFFFAOYSA-N
Compound name
1-prop-2-ynyl-4-prop-2-ynylsulfanylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

228.04697 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05425 156.1
[M+Na]+ 251.03619 168.1
[M-H]- 227.03969 154.3
[M+NH4]+ 246.08079 166.1
[M+K]+ 267.01013 162.8
[M+H-H2O]+ 211.04423 139.1
[M+HCOO]- 273.04517 159.7
[M+CH3COO]- 287.06082 162.5
[M+Na-2H]- 249.02164 155.8
[M]+ 228.04642 150.3
[M]- 228.04752 150.3
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.