CID 475332

5-ethyl-1-(2-phenoxyethoxymethyl)-6-phenylsulfanyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H22N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)COCCOC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O4S/c1-2-18-19(24)22-21(25)23(20(18)28-17-11-7-4-8-12-17)15-26-13-14-27-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,22,24,25)
InChIKey
NEOYJWNLVHOGSH-UHFFFAOYSA-N
Compound name
5-ethyl-1-(2-phenoxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13004 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13732 193.2
[M+Na]+ 421.11926 201.3
[M-H]- 397.12276 199.0
[M+NH4]+ 416.16386 201.2
[M+K]+ 437.09320 194.2
[M+H-H2O]+ 381.12730 182.5
[M+HCOO]- 443.12824 208.5
[M+CH3COO]- 457.14389 216.9
[M+Na-2H]- 419.10471 194.3
[M]+ 398.12949 198.8
[M]- 398.13059 198.8
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.