CID 16729554

Chembl393030

Structural Information

Molecular Formula
C16H15ClN4S
SMILES
C=CCCSC1=NC=NC2=C1C=NN2CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H15ClN4S/c1-2-3-8-22-16-14-9-20-21(15(14)18-11-19-16)10-12-4-6-13(17)7-5-12/h2,4-7,9,11H,1,3,8,10H2
InChIKey
ZSHTTWASXPRECK-UHFFFAOYSA-N
Compound name
4-but-3-enylsulfanyl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0706 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07788 174.3
[M+Na]+ 353.05982 187.0
[M-H]- 329.06332 177.3
[M+NH4]+ 348.10442 187.7
[M+K]+ 369.03376 178.5
[M+H-H2O]+ 313.06786 165.2
[M+HCOO]- 375.06880 185.3
[M+CH3COO]- 389.08445 185.3
[M+Na-2H]- 351.04527 176.4
[M]+ 330.07005 181.6
[M]- 330.07115 181.6
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.