CID 452919

1-(2ohetome)-5ibutyr-6phsu

Structural Information

Molecular Formula
C17H20N2O5S
SMILES
CC(C)C(=O)C1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2
InChI
InChI=1S/C17H20N2O5S/c1-11(2)14(21)13-15(22)18-17(23)19(10-24-9-8-20)16(13)25-12-6-4-3-5-7-12/h3-7,11,20H,8-10H2,1-2H3,(H,18,22,23)
InChIKey
FSYUXXIGBJFZFX-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-(2-methylpropanoyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

364.10928 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11656 181.7
[M+Na]+ 387.09850 189.0
[M-H]- 363.10200 183.4
[M+NH4]+ 382.14310 190.5
[M+K]+ 403.07244 183.6
[M+H-H2O]+ 347.10654 173.0
[M+HCOO]- 409.10748 193.7
[M+CH3COO]- 423.12313 209.9
[M+Na-2H]- 385.08395 180.0
[M]+ 364.10873 186.6
[M]- 364.10983 186.6
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.