CID 3842823

1-benzyl-4-benzylsulfanylpyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C19H16N4S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)SCC4=CC=CC=C4
InChI
InChI=1S/C19H16N4S/c1-3-7-15(8-4-1)12-23-18-17(11-22-23)19(21-14-20-18)24-13-16-9-5-2-6-10-16/h1-11,14H,12-13H2
InChIKey
SVEGGFBAMCRNEL-UHFFFAOYSA-N
Compound name
1-benzyl-4-benzylsulfanylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

332.10956 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11684 176.1
[M+Na]+ 355.09878 187.4
[M-H]- 331.10228 182.2
[M+NH4]+ 350.14338 187.9
[M+K]+ 371.07272 179.1
[M+H-H2O]+ 315.10682 165.7
[M+HCOO]- 377.10776 192.2
[M+CH3COO]- 391.12341 186.9
[M+Na-2H]- 353.08423 180.5
[M]+ 332.10901 180.2
[M]- 332.11011 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.