CID 16729535

Chembl392173

Structural Information

Molecular Formula
C16H16N4S
SMILES
C=CCCN1C2=C(C=N1)C(=NC=N2)SCC3=CC=CC=C3
InChI
InChI=1S/C16H16N4S/c1-2-3-9-20-15-14(10-19-20)16(18-12-17-15)21-11-13-7-5-4-6-8-13/h2,4-8,10,12H,1,3,9,11H2
InChIKey
MYIHYOXGSXUDAE-UHFFFAOYSA-N
Compound name
4-benzylsulfanyl-1-but-3-enylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.10956 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11684 167.8
[M+Na]+ 319.09878 179.2
[M-H]- 295.10228 170.8
[M+NH4]+ 314.14338 181.6
[M+K]+ 335.07272 171.9
[M+H-H2O]+ 279.10682 158.4
[M+HCOO]- 341.10776 183.7
[M+CH3COO]- 355.12341 179.0
[M+Na-2H]- 317.08423 171.3
[M]+ 296.10901 173.0
[M]- 296.11011 173.0
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.