CID 491311

(2s)-3-[(4-benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)methoxy]propane-1,2-diol

Structural Information

Molecular Formula
C16H18N4O3S
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2C=NN3COC[C@H](CO)O
InChI
InChI=1S/C16H18N4O3S/c21-7-13(22)8-23-11-20-15-14(6-19-20)16(18-10-17-15)24-9-12-4-2-1-3-5-12/h1-6,10,13,21-22H,7-9,11H2/t13-/m0/s1
InChIKey
SCYXDGOJYTXCLV-ZDUSSCGKSA-N
Compound name
(2S)-3-[(4-benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)methoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.10995 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11723 176.5
[M+Na]+ 369.09917 185.4
[M-H]- 345.10267 177.0
[M+NH4]+ 364.14377 186.5
[M+K]+ 385.07311 179.5
[M+H-H2O]+ 329.10721 167.7
[M+HCOO]- 391.10815 188.9
[M+CH3COO]- 405.12380 185.7
[M+Na-2H]- 367.08462 179.1
[M]+ 346.10940 182.4
[M]- 346.11050 182.4
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.