CID 482582

2-[1-(4-hydroxybutyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylpropanamide

Structural Information

Molecular Formula
C12H17N5O2S
SMILES
CC(C(=O)N)SC1=NC=NC2=C1C=NN2CCCCO
InChI
InChI=1S/C12H17N5O2S/c1-8(10(13)19)20-12-9-6-16-17(4-2-3-5-18)11(9)14-7-15-12/h6-8,18H,2-5H2,1H3,(H2,13,19)
InChIKey
LCRDFQQQXUIHQW-UHFFFAOYSA-N
Compound name
2-[1-(4-hydroxybutyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.1103 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11758 165.7
[M+Na]+ 318.09952 174.7
[M-H]- 294.10302 164.0
[M+NH4]+ 313.14412 178.3
[M+K]+ 334.07346 170.1
[M+H-H2O]+ 278.10756 157.7
[M+HCOO]- 340.10850 178.6
[M+CH3COO]- 354.12415 201.3
[M+Na-2H]- 316.08497 166.7
[M]+ 295.10975 170.2
[M]- 295.11085 170.2
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.