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

literature stripe

Patent stripe

patents stripe