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]+ 347.11723 179.6
[M+Na]+ 369.09917 191.9
[M-H]- 345.10267 181.0
[M+NH4]+ 364.14377 190.3
[M+K]+ 385.07311 184.0
[M+H-H2O]+ 329.10721 171.3
[M+HCOO]- 391.10815 193.0
[M+CH3COO]- 405.12380 189.7
[M+Na-2H]- 367.08462 180.5
[M]+ 346.10940 185.8
[M]- 346.11050 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.