CID 491309

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

Structural Information

Molecular Formula
C10H14N4O3S
SMILES
CSC1=NC=NC2=C1C=NN2COC[C@H](CO)O
InChI
InChI=1S/C10H14N4O3S/c1-18-10-8-2-13-14(9(8)11-5-12-10)6-17-4-7(16)3-15/h2,5,7,15-16H,3-4,6H2,1H3/t7-/m0/s1
InChIKey
NCGYBNIPPZSOCR-ZETCQYMHSA-N
Compound name
(2S)-3-[(4-methylsulfanylpyrazolo[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

270.07867 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08595 157.1
[M+Na]+ 293.06789 167.3
[M-H]- 269.07139 154.7
[M+NH4]+ 288.11249 170.6
[M+K]+ 309.04183 163.3
[M+H-H2O]+ 253.07593 149.7
[M+HCOO]- 315.07687 169.9
[M+CH3COO]- 329.09252 190.6
[M+Na-2H]- 291.05334 159.8
[M]+ 270.07812 163.4
[M]- 270.07922 163.4
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.