CID 482584

2-[1-(2,3-dihydroxypropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetamide

Structural Information

Molecular Formula
C11H15N5O4S
SMILES
C1=NN(C2=C1C(=NC=N2)SCC(=O)N)COCC(CO)O
InChI
InChI=1S/C11H15N5O4S/c12-9(19)4-21-11-8-1-15-16(10(8)13-5-14-11)6-20-3-7(18)2-17/h1,5,7,17-18H,2-4,6H2,(H2,12,19)
InChIKey
RJWZYBLAIKQAQQ-UHFFFAOYSA-N
Compound name
2-[1-(2,3-dihydroxypropoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.08447 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09175 165.9
[M+Na]+ 336.07369 174.2
[M-H]- 312.07719 162.9
[M+NH4]+ 331.11829 176.7
[M+K]+ 352.04763 170.3
[M+H-H2O]+ 296.08173 158.2
[M+HCOO]- 358.08267 178.1
[M+CH3COO]- 372.09832 200.5
[M+Na-2H]- 334.05914 167.5
[M]+ 313.08392 171.0
[M]- 313.08502 171.0
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.