CID 16729534

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

Structural Information

Molecular Formula
C15H14N4S
SMILES
C1CC1N2C3=C(C=N2)C(=NC=N3)SCC4=CC=CC=C4
InChI
InChI=1S/C15H14N4S/c1-2-4-11(5-3-1)9-20-15-13-8-18-19(12-6-7-12)14(13)16-10-17-15/h1-5,8,10,12H,6-7,9H2
InChIKey
GAGBBDFTXGARDR-UHFFFAOYSA-N
Compound name
4-benzylsulfanyl-1-cyclopropylpyrazolo[5,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.0939 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.101176 168.4
[M+Na]+ 305.083118 181.5
[M-H]- 281.086624 174.7
[M+NH4]+ 300.127723 177.9
[M+K]+ 321.057058 174.0
[M+H-H2O]+ 265.091160 159.1
[M+HCOO]- 327.092101 185.3
[M+CH3COO]- 341.107751 179.5
[M+Na-2H]- 303.068566 171.8
[M]+ 282.09335142 174.1
[M]- 282.09444858 174.1
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.