CID 135446857

Chembl107180

Structural Information

Molecular Formula
C25H21FN2O2S
SMILES
CCC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)F)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H21FN2O2S/c1-2-20-22(14-18-8-5-7-16-6-3-4-9-21(16)18)27-25(28-24(20)30)31-15-23(29)17-10-12-19(26)13-11-17/h3-13H,2,14-15H2,1H3,(H,27,28,30)
InChIKey
CVFAKKRGDBITIT-UHFFFAOYSA-N
Compound name
5-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

432.13077 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.13805 203.3
[M+Na]+ 455.11999 211.9
[M-H]- 431.12349 208.4
[M+NH4]+ 450.16459 210.7
[M+K]+ 471.09393 202.4
[M+H-H2O]+ 415.12803 191.5
[M+HCOO]- 477.12897 214.3
[M+CH3COO]- 491.14462 210.9
[M+Na-2H]- 453.10544 203.2
[M]+ 432.13022 205.1
[M]- 432.13132 205.1
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.