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[5,4-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]+ 271.085946 157.1
[M+Na]+ 293.067888 167.3
[M-H]- 269.071394 154.7
[M+NH4]+ 288.112493 170.6
[M+K]+ 309.041828 163.3
[M+H-H2O]+ 253.075930 149.7
[M+HCOO]- 315.076871 169.9
[M+CH3COO]- 329.092521 190.6
[M+Na-2H]- 291.053336 159.8
[M]+ 270.07812142 163.4
[M]- 270.07921858 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.