CID 451954

117068-49-2

Structural Information

Molecular Formula
C11H16N2O5S
SMILES
CC1=CN(C(=O)NC1=O)C(CC(=O)OC)SCCO
InChI
InChI=1S/C11H16N2O5S/c1-7-6-13(11(17)12-10(7)16)8(19-4-3-14)5-9(15)18-2/h6,8,14H,3-5H2,1-2H3,(H,12,16,17)
InChIKey
JRXZTKOCDRURKC-UHFFFAOYSA-N
Compound name
methyl 3-(2-hydroxyethylsulfanyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.078 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08528 160.9
[M+Na]+ 311.06722 168.9
[M-H]- 287.07072 159.6
[M+NH4]+ 306.11182 173.2
[M+K]+ 327.04116 165.2
[M+H-H2O]+ 271.07526 153.8
[M+HCOO]- 333.07620 173.4
[M+CH3COO]- 347.09185 194.2
[M+Na-2H]- 309.05267 160.0
[M]+ 288.07745 165.8
[M]- 288.07855 165.8
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.