CID 11465098

1-[(4-fluorophenyl)methoxymethyl]-5-isopropyl-6-(1-naphthylsulfanyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C25H23FN2O3S
SMILES
CC(C)C1=C(N(C(=O)NC1=O)COCC2=CC=C(C=C2)F)SC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H23FN2O3S/c1-16(2)22-23(29)27-25(30)28(15-31-14-17-10-12-19(26)13-11-17)24(22)32-21-9-5-7-18-6-3-4-8-20(18)21/h3-13,16H,14-15H2,1-2H3,(H,27,29,30)
InChIKey
DBQPWYQZOCOINA-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methoxymethyl]-6-naphthalen-1-ylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.14133 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.14861 207.5
[M+Na]+ 473.13055 216.6
[M-H]- 449.13405 213.0
[M+NH4]+ 468.17515 214.4
[M+K]+ 489.10449 207.9
[M+H-H2O]+ 433.13859 195.6
[M+HCOO]- 495.13953 218.6
[M+CH3COO]- 509.15518 215.2
[M+Na-2H]- 471.11600 206.8
[M]+ 450.14078 211.1
[M]- 450.14188 211.1
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.