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]+ 307.122326 169.8
[M+Na]+ 329.104268 183.8
[M-H]- 305.107774 171.0
[M+NH4]+ 324.148873 184.3
[M+K]+ 345.078208 177.5
[M+H-H2O]+ 289.112310 162.7
[M+HCOO]- 351.113251 184.4
[M+CH3COO]- 365.128901 207.1
[M+Na-2H]- 327.089716 168.2
[M]+ 306.11450142 178.6
[M]- 306.11559858 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.