CID 16729550

Chembl247166

Structural Information

Molecular Formula
C16H16N4S
SMILES
C1CC1CSC2=NC=NC3=C2C=NN3CC4=CC=CC=C4
InChI
InChI=1S/C16H16N4S/c1-2-4-12(5-3-1)9-20-15-14(8-19-20)16(18-11-17-15)21-10-13-6-7-13/h1-5,8,11,13H,6-7,9-10H2
InChIKey
UNUOJXLOKRCPHE-UHFFFAOYSA-N
Compound name
1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.10956 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11684 172.3
[M+Na]+ 319.09878 184.9
[M-H]- 295.10228 178.4
[M+NH4]+ 314.14338 181.2
[M+K]+ 335.07272 177.2
[M+H-H2O]+ 279.10682 162.8
[M+HCOO]- 341.10776 188.9
[M+CH3COO]- 355.12341 183.0
[M+Na-2H]- 317.08423 175.2
[M]+ 296.10901 178.3
[M]- 296.11011 178.3
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.