CID 15278097

4-benzylsulfanyl-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C12H10N4S
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2C=NN3
InChI
InChI=1S/C12H10N4S/c1-2-4-9(5-3-1)7-17-12-10-6-15-16-11(10)13-8-14-12/h1-6,8H,7H2,(H,13,14,15,16)
InChIKey
RUPQSRDXZYUBLR-UHFFFAOYSA-N
Compound name
4-benzylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

242.06262 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06990 149.8
[M+Na]+ 265.05184 161.5
[M-H]- 241.05534 151.8
[M+NH4]+ 260.09644 164.9
[M+K]+ 281.02578 154.9
[M+H-H2O]+ 225.05988 141.4
[M+HCOO]- 287.06082 165.5
[M+CH3COO]- 301.07647 161.8
[M+Na-2H]- 263.03729 155.9
[M]+ 242.06207 152.3
[M]- 242.06317 152.3
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

patents stripe