CID 3117095

332149-58-3

Structural Information

Molecular Formula
C17H18N4O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC=C)CCC3=CC=CC=C3
InChI
InChI=1S/C17H18N4O2S/c1-3-11-24-17-18-14-13(15(22)19-16(23)20(14)2)21(17)10-9-12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3,(H,19,22,23)
InChIKey
ONPWMJPDBOMAJN-UHFFFAOYSA-N
Compound name
3-methyl-7-(2-phenylethyl)-8-prop-2-enylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.11505 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12233 180.4
[M+Na]+ 365.10427 193.4
[M-H]- 341.10777 183.1
[M+NH4]+ 360.14887 192.1
[M+K]+ 381.07821 184.9
[M+H-H2O]+ 325.11231 171.8
[M+HCOO]- 387.11325 195.0
[M+CH3COO]- 401.12890 191.0
[M+Na-2H]- 363.08972 180.9
[M]+ 342.11450 186.7
[M]- 342.11560 186.7
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.