CID 135446858

Chembl108581

Structural Information

Molecular Formula
C25H21ClN2O2S
SMILES
CCC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)Cl)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H21ClN2O2S/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
DACBUCXALSQBCF-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.10123 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10851 204.9
[M+Na]+ 471.09045 214.1
[M-H]- 447.09395 211.3
[M+NH4]+ 466.13505 212.7
[M+K]+ 487.06439 204.2
[M+H-H2O]+ 431.09849 194.7
[M+HCOO]- 493.09943 212.5
[M+CH3COO]- 507.11508 212.9
[M+Na-2H]- 469.07590 205.1
[M]+ 448.10068 210.1
[M]- 448.10178 210.1
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.