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[3,4-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]+ 283.10118 168.4
[M+Na]+ 305.08312 181.5
[M-H]- 281.08662 174.7
[M+NH4]+ 300.12772 177.9
[M+K]+ 321.05706 174.0
[M+H-H2O]+ 265.09116 159.1
[M+HCOO]- 327.09210 185.3
[M+CH3COO]- 341.10775 179.5
[M+Na-2H]- 303.06857 171.8
[M]+ 282.09335 174.1
[M]- 282.09445 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.