CID 135483637

Chembl425913

Structural Information

Molecular Formula
C15H16N4O2S
SMILES
C1=CC=C(C=C1)SC2=NC3=C(C(=O)N2)N=CN3CCCCO
InChI
InChI=1S/C15H16N4O2S/c20-9-5-4-8-19-10-16-12-13(19)17-15(18-14(12)21)22-11-6-2-1-3-7-11/h1-3,6-7,10,20H,4-5,8-9H2,(H,17,18,21)
InChIKey
LBWXYROZKFEXSF-UHFFFAOYSA-N
Compound name
9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.0994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10668 170.6
[M+Na]+ 339.08862 181.8
[M-H]- 315.09212 171.5
[M+NH4]+ 334.13322 182.3
[M+K]+ 355.06256 174.2
[M+H-H2O]+ 299.09666 162.2
[M+HCOO]- 361.09760 184.2
[M+CH3COO]- 375.11325 180.8
[M+Na-2H]- 337.07407 173.5
[M]+ 316.09885 175.1
[M]- 316.09995 175.1
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.