CID 244937

6951-53-7

Structural Information

Molecular Formula
C9H8BrN5O2S
SMILES
CSC1=NC=C(C(=N1)NC2=CNC(=O)NC2=O)Br
InChI
InChI=1S/C9H8BrN5O2S/c1-18-9-12-2-4(10)6(14-9)13-5-3-11-8(17)15-7(5)16/h2-3H,1H3,(H,12,13,14)(H2,11,15,16,17)
InChIKey
SBBLSAFQBRSISH-UHFFFAOYSA-N
Compound name
5-[(5-bromo-2-methylsulfanylpyrimidin-4-yl)amino]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.95822 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.96550 147.7
[M+Na]+ 351.94744 161.8
[M-H]- 327.95094 150.7
[M+NH4]+ 346.99204 159.9
[M+K]+ 367.92138 146.3
[M+H-H2O]+ 311.95548 146.1
[M+HCOO]- 373.95642 160.5
[M+CH3COO]- 387.97207 160.5
[M+Na-2H]- 349.93289 154.5
[M]+ 328.95767 166.4
[M]- 328.95877 166.4
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.