CID 16729520

Chembl245751

Structural Information

Molecular Formula
C15H13ClN4S
SMILES
C=CCSC1=NC=NC2=C1C=NN2CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H13ClN4S/c1-2-7-21-15-13-8-19-20(14(13)17-10-18-15)9-11-3-5-12(16)6-4-11/h2-6,8,10H,1,7,9H2
InChIKey
RQJMTTXRJRCBAZ-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-prop-2-enylsulfanylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.05493 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06221 170.0
[M+Na]+ 339.04415 183.2
[M-H]- 315.04765 173.2
[M+NH4]+ 334.08875 184.0
[M+K]+ 355.01809 174.9
[M+H-H2O]+ 299.05219 161.1
[M+HCOO]- 361.05313 181.4
[M+CH3COO]- 375.06878 181.4
[M+Na-2H]- 337.02960 172.6
[M]+ 316.05438 177.0
[M]- 316.05548 177.0
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.