CID 736380

1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C7H8N4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=S)N2
InChI
InChI=1S/C7H8N4O2S/c1-10-4-3(8-6(14)9-4)5(12)11(2)7(10)13/h1-2H3,(H2,8,9,14)
InChIKey
NBQIXPZKEFZVMP-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-sulfanylidene-7,9-dihydropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

57
Patents

212.0368 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.044076 142.4
[M+Na]+ 235.026018 158.0
[M-H]- 211.029524 141.6
[M+NH4]+ 230.070623 159.3
[M+K]+ 250.999958 151.6
[M+H-H2O]+ 195.034060 136.8
[M+HCOO]- 257.035001 157.3
[M+CH3COO]- 271.050651 155.7
[M+Na-2H]- 233.011466 144.8
[M]+ 212.03625142 146.1
[M]- 212.03734858 146.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe