CID 475843

2-[(5-methyl-2,4-dioxo-6-phenylsulfanyl-pyrimidin-1-yl)methoxy]ethyl propanoate

Structural Information

Molecular Formula
C17H20N2O5S
SMILES
CCC(=O)OCCOCN1C(=C(C(=O)NC1=O)C)SC2=CC=CC=C2
InChI
InChI=1S/C17H20N2O5S/c1-3-14(20)24-10-9-23-11-19-16(12(2)15(21)18-17(19)22)25-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,18,21,22)
InChIKey
DAJZITDPAKMFAK-UHFFFAOYSA-N
Compound name
2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.10928 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11656 182.2
[M+Na]+ 387.09850 190.5
[M-H]- 363.10200 185.2
[M+NH4]+ 382.14310 191.9
[M+K]+ 403.07244 185.3
[M+H-H2O]+ 347.10654 173.0
[M+HCOO]- 409.10748 196.8
[M+CH3COO]- 423.12313 210.6
[M+Na-2H]- 385.08395 181.9
[M]+ 364.10873 189.3
[M]- 364.10983 189.3
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.