CID 454563

1-phetome-6phs-5et u

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
CCC1=C(N(C(=O)NC1=O)COCCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C21H22N2O3S/c1-2-18-19(24)22-21(25)23(20(18)27-17-11-7-4-8-12-17)15-26-14-13-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,22,24,25)
InChIKey
PVSRCWRWAQNSOL-UHFFFAOYSA-N
Compound name
5-ethyl-1-(2-phenylethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

382.1351 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 190.2
[M+Na]+ 405.12432 198.6
[M-H]- 381.12782 196.0
[M+NH4]+ 400.16892 198.9
[M+K]+ 421.09826 190.8
[M+H-H2O]+ 365.13236 179.7
[M+HCOO]- 427.13330 205.3
[M+CH3COO]- 441.14895 214.7
[M+Na-2H]- 403.10977 191.1
[M]+ 382.13455 194.4
[M]- 382.13565 194.4
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.