CID 3057571

74051-48-2

Structural Information

Molecular Formula
C7H11N3O5S
SMILES
CN1C(=C(C(=O)N(C1=O)C)OS(=O)(=O)C)N
InChI
InChI=1S/C7H11N3O5S/c1-9-5(8)4(15-16(3,13)14)6(11)10(2)7(9)12/h8H2,1-3H3
InChIKey
YMKCRBYAFDQHCX-UHFFFAOYSA-N
Compound name
(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.04195 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.04923 148.2
[M+Na]+ 272.03117 160.6
[M-H]- 248.03467 150.6
[M+NH4]+ 267.07577 163.5
[M+K]+ 288.00511 157.8
[M+H-H2O]+ 232.03921 141.8
[M+HCOO]- 294.04015 165.8
[M+CH3COO]- 308.05580 192.8
[M+Na-2H]- 270.01662 151.2
[M]+ 249.04140 154.3
[M]- 249.04250 154.3
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.