CID 3123494

313470-54-1

Structural Information

Molecular Formula
C17H18N4O4S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=CC=C3)CCOC
InChI
InChI=1S/C17H18N4O4S/c1-20-14-13(15(23)19-16(20)24)21(8-9-25-2)17(18-14)26-10-12(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,19,23,24)
InChIKey
BPYGKKGHRLPVAA-UHFFFAOYSA-N
Compound name
7-(2-methoxyethyl)-3-methyl-8-phenacylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1049 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11218 185.9
[M+Na]+ 397.09412 197.7
[M-H]- 373.09762 188.6
[M+NH4]+ 392.13872 195.8
[M+K]+ 413.06806 191.1
[M+H-H2O]+ 357.10216 177.2
[M+HCOO]- 419.10310 199.7
[M+CH3COO]- 433.11875 213.3
[M+Na-2H]- 395.07957 186.0
[M]+ 374.10435 194.3
[M]- 374.10545 194.3
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.