CID 220528

6-(methylsulfonyl)uracil

Structural Information

Molecular Formula
C5H6N2O4S
SMILES
CS(=O)(=O)C1=CC(=O)NC(=O)N1
InChI
InChI=1S/C5H6N2O4S/c1-12(10,11)4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)
InChIKey
IBABLMOBNCGAMS-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

190.00482 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.01210 134.2
[M+Na]+ 212.99404 145.4
[M-H]- 188.99754 133.7
[M+NH4]+ 208.03864 150.5
[M+K]+ 228.96798 141.1
[M+H-H2O]+ 173.00208 128.7
[M+HCOO]- 235.00302 149.1
[M+CH3COO]- 249.01867 171.2
[M+Na-2H]- 210.97949 139.4
[M]+ 190.00427 135.1
[M]- 190.00537 135.1
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

patents stripe