CID 3113057

331839-94-2

Structural Information

Molecular Formula
C16H18N4O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCCO)CCC3=CC=CC=C3
InChI
InChI=1S/C16H18N4O3S/c1-19-13-12(14(22)18-15(19)23)20(16(17-13)24-10-9-21)8-7-11-5-3-2-4-6-11/h2-6,21H,7-10H2,1H3,(H,18,22,23)
InChIKey
MWUFIFTZWACGOB-UHFFFAOYSA-N
Compound name
8-(2-hydroxyethylsulfanyl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.10995 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.117226 179.6
[M+Na]+ 369.099168 191.9
[M-H]- 345.102674 181.0
[M+NH4]+ 364.143773 190.3
[M+K]+ 385.073108 184.0
[M+H-H2O]+ 329.107210 171.3
[M+HCOO]- 391.108151 193.0
[M+CH3COO]- 405.123801 189.7
[M+Na-2H]- 367.084616 180.5
[M]+ 346.10940142 185.8
[M]- 346.11049858 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.