CID 3063550

Brn 5620880

Structural Information

Molecular Formula
C12H9BrN4O3S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC(=O)C3=CC=CS3
InChI
InChI=1S/C12H9BrN4O3S/c1-16-9-8(10(19)15-12(16)20)17(11(13)14-9)5-6(18)7-3-2-4-21-7/h2-4H,5H2,1H3,(H,15,19,20)
InChIKey
YOZJBCXNEXYZLN-UHFFFAOYSA-N
Compound name
8-bromo-3-methyl-7-(2-oxo-2-thiophen-2-ylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.95786 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.96514 162.3
[M+Na]+ 390.94708 179.5
[M-H]- 366.95058 169.3
[M+NH4]+ 385.99168 179.0
[M+K]+ 406.92102 166.9
[M+H-H2O]+ 350.95512 162.8
[M+HCOO]- 412.95606 177.3
[M+CH3COO]- 426.97171 177.0
[M+Na-2H]- 388.93253 164.2
[M]+ 367.95731 187.2
[M]- 367.95841 187.2
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.