CID 3056831

Xanthine, 8-(heptylthio)-

Structural Information

Molecular Formula
C12H18N4O2S
SMILES
CCCCCCCSC1=NC2=C(N1)C(=O)NC(=O)N2
InChI
InChI=1S/C12H18N4O2S/c1-2-3-4-5-6-7-19-12-13-8-9(15-12)14-11(18)16-10(8)17/h2-7H2,1H3,(H3,13,14,15,16,17,18)
InChIKey
JTVLGYIEMWWNRW-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-3,7-dihydropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.11505 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12233 163.1
[M+Na]+ 305.10427 174.0
[M-H]- 281.10777 159.2
[M+NH4]+ 300.14887 175.9
[M+K]+ 321.07821 166.3
[M+H-H2O]+ 265.11231 156.1
[M+HCOO]- 327.11325 174.8
[M+CH3COO]- 341.12890 191.0
[M+Na-2H]- 303.08972 164.4
[M]+ 282.11450 166.5
[M]- 282.11560 166.5
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.