CID 661370

476482-18-5

Structural Information

Molecular Formula
C12H12BrN5O2S2
SMILES
CC1=CSC(=N1)SCCN2C3=C(N=C2Br)N(C(=O)NC3=O)C
InChI
InChI=1S/C12H12BrN5O2S2/c1-6-5-22-12(14-6)21-4-3-18-7-8(15-10(18)13)17(2)11(20)16-9(7)19/h5H,3-4H2,1-2H3,(H,16,19,20)
InChIKey
GCCFEKMWKNARSF-UHFFFAOYSA-N
Compound name
8-bromo-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

400.96158 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.96886 160.0
[M+Na]+ 423.95080 179.3
[M-H]- 399.95430 166.0
[M+NH4]+ 418.99540 175.6
[M+K]+ 439.92474 165.1
[M+H-H2O]+ 383.95884 161.9
[M+HCOO]- 445.95978 170.1
[M+CH3COO]- 459.97543 174.5
[M+Na-2H]- 421.93625 161.1
[M]+ 400.96103 186.4
[M]- 400.96213 186.4
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.