CID 16729532

Chembl245586

Structural Information

Molecular Formula
C14H14N4OS
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2C=NN3CCO
InChI
InChI=1S/C14H14N4OS/c19-7-6-18-13-12(8-17-18)14(16-10-15-13)20-9-11-4-2-1-3-5-11/h1-5,8,10,19H,6-7,9H2
InChIKey
VTEJVJSZESCEMN-UHFFFAOYSA-N
Compound name
2-(4-benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.08884 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09612 162.5
[M+Na]+ 309.07806 173.9
[M-H]- 285.08156 164.6
[M+NH4]+ 304.12266 176.0
[M+K]+ 325.05200 167.4
[M+H-H2O]+ 269.08610 153.8
[M+HCOO]- 331.08704 177.7
[M+CH3COO]- 345.10269 173.8
[M+Na-2H]- 307.06351 166.9
[M]+ 286.08829 167.4
[M]- 286.08939 167.4
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.