CID 3132414

1,3-dimethyl-7-(2-methylprop-2-enyl)-8-prop-2-enylsulfanylpurine-2,6-dione

Structural Information

Molecular Formula
C14H18N4O2S
SMILES
CC(=C)CN1C2=C(N=C1SCC=C)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C14H18N4O2S/c1-6-7-21-13-15-11-10(18(13)8-9(2)3)12(19)17(5)14(20)16(11)4/h6H,1-2,7-8H2,3-5H3
InChIKey
CQDXTKVNUNIORP-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-prop-2-enylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.11505 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.12233 169.8
[M+Na]+ 329.10427 183.8
[M-H]- 305.10777 171.0
[M+NH4]+ 324.14887 184.3
[M+K]+ 345.07821 177.5
[M+H-H2O]+ 289.11231 162.7
[M+HCOO]- 351.11325 184.4
[M+CH3COO]- 365.12890 207.1
[M+Na-2H]- 327.08972 168.2
[M]+ 306.11450 178.6
[M]- 306.11560 178.6
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.