CID 661449

476482-16-3

Structural Information

Molecular Formula
C12H11BrN6O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CCSC3=NC=CC=N3
InChI
InChI=1S/C12H11BrN6O2S/c1-18-8-7(9(20)17-12(18)21)19(10(13)16-8)5-6-22-11-14-3-2-4-15-11/h2-4H,5-6H2,1H3,(H,17,20,21)
InChIKey
NANRDHMGNGOEQN-UHFFFAOYSA-N
Compound name
8-bromo-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

381.98477 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.99205 162.8
[M+Na]+ 404.97399 180.4
[M-H]- 380.97749 166.7
[M+NH4]+ 400.01859 174.8
[M+K]+ 420.94793 165.8
[M+H-H2O]+ 364.98203 162.0
[M+HCOO]- 426.98297 175.1
[M+CH3COO]- 440.99862 176.1
[M+Na-2H]- 402.95944 168.2
[M]+ 381.98422 187.3
[M]- 381.98532 187.3
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.