CID 661328

Mls000077514

Structural Information

Molecular Formula
C13H13BrN6O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCSC3=NC=CC=N3
InChI
InChI=1S/C13H13BrN6O2S/c1-18-9-8(10(21)19(2)13(18)22)20(11(14)17-9)6-7-23-12-15-4-3-5-16-12/h3-5H,6-7H2,1-2H3
InChIKey
FMCLRLBGHRLAME-UHFFFAOYSA-N
Compound name
8-bromo-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

396.0004 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.00768 177.1
[M+Na]+ 418.98962 183.4
[M+NH4]+ 414.03422 179.0
[M+K]+ 434.96356 183.0
[M-H]- 394.99312 176.4
[M+Na-2H]- 416.97507 179.6
[M]+ 395.99985 177.0
[M]- 396.00095 177.0
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

No patent data available for this compound.