CID 454559

1-i-prome-6phs-5et u

Structural Information

Molecular Formula
C16H20N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COC(C)C)SC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O3S/c1-4-13-14(19)17-16(20)18(10-21-11(2)3)15(13)22-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)
InChIKey
GXUOHKNVGDGRDA-UHFFFAOYSA-N
Compound name
5-ethyl-6-phenylsulfanyl-1-(propan-2-yloxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.11948 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12676 172.4
[M+Na]+ 343.10870 181.4
[M-H]- 319.11220 175.7
[M+NH4]+ 338.15330 184.3
[M+K]+ 359.08264 175.7
[M+H-H2O]+ 303.11674 163.9
[M+HCOO]- 365.11768 186.8
[M+CH3COO]- 379.13333 204.7
[M+Na-2H]- 341.09415 172.2
[M]+ 320.11893 177.3
[M]- 320.12003 177.3
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

No patent data available for this compound.