CID 135526726

Chembl3233201

Structural Information

Molecular Formula
C13H11N5O2S
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NC3=C(N2)C(=O)NC(=N3)N
InChI
InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)
InChIKey
NKOHKWPHYBOMJX-UHFFFAOYSA-N
Compound name
2-amino-8-phenacylsulfanyl-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

301.06335 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.07063 164.9
[M+Na]+ 324.05257 176.0
[M-H]- 300.05607 165.8
[M+NH4]+ 319.09717 176.4
[M+K]+ 340.02651 168.3
[M+H-H2O]+ 284.06061 156.9
[M+HCOO]- 346.06155 178.7
[M+CH3COO]- 360.07720 175.1
[M+Na-2H]- 322.03802 167.8
[M]+ 301.06280 165.9
[M]- 301.06390 165.9
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.