CID 482583

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

Structural Information

Molecular Formula
C13H19N5O2S
SMILES
CCC(C(=O)N)SC1=NC=NC2=C1C=NN2CCCCO
InChI
InChI=1S/C13H19N5O2S/c1-2-10(11(14)20)21-13-9-7-17-18(5-3-4-6-19)12(9)15-8-16-13/h7-8,10,19H,2-6H2,1H3,(H2,14,20)
InChIKey
AVLVORIUVWLTPI-UHFFFAOYSA-N
Compound name
2-[1-(4-hydroxybutyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.12595 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13323 169.9
[M+Na]+ 332.11517 178.4
[M-H]- 308.11867 168.0
[M+NH4]+ 327.15977 181.9
[M+K]+ 348.08911 173.6
[M+H-H2O]+ 292.12321 161.8
[M+HCOO]- 354.12415 182.5
[M+CH3COO]- 368.13980 204.2
[M+Na-2H]- 330.10062 170.4
[M]+ 309.12540 174.8
[M]- 309.12650 174.8
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.