CID 11408218

5-isopropyl-6-(1-naphthylsulfanyl)-1-(phenethyloxymethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C26H26N2O3S
SMILES
CC(C)C1=C(N(C(=O)NC1=O)COCCC2=CC=CC=C2)SC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H26N2O3S/c1-18(2)23-24(29)27-26(30)28(17-31-16-15-19-9-4-3-5-10-19)25(23)32-22-14-8-12-20-11-6-7-13-21(20)22/h3-14,18H,15-17H2,1-2H3,(H,27,29,30)
InChIKey
OHRYDJFBYSJKJT-UHFFFAOYSA-N
Compound name
6-naphthalen-1-ylsulfanyl-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.1664 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.17368 208.2
[M+Na]+ 469.15562 215.9
[M-H]- 445.15912 214.5
[M+NH4]+ 464.20022 215.0
[M+K]+ 485.12956 207.6
[M+H-H2O]+ 429.16366 197.0
[M+HCOO]- 491.16460 220.1
[M+CH3COO]- 505.18025 215.8
[M+Na-2H]- 467.14107 208.4
[M]+ 446.16585 212.6
[M]- 446.16695 212.6
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

No patent data available for this compound.