CID 135446852

Chembl106661

Structural Information

Molecular Formula
C24H19ClN2O2S
SMILES
CC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)Cl)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C24H19ClN2O2S/c1-15-21(13-18-7-4-6-16-5-2-3-8-20(16)18)26-24(27-23(15)29)30-14-22(28)17-9-11-19(25)12-10-17/h2-12H,13-14H2,1H3,(H,26,27,29)
InChIKey
CFFFHVMLJMFGFZ-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

434.08557 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09285 200.6
[M+Na]+ 457.07479 210.3
[M-H]- 433.07829 207.3
[M+NH4]+ 452.11939 209.1
[M+K]+ 473.04873 200.6
[M+H-H2O]+ 417.08283 190.7
[M+HCOO]- 479.08377 208.6
[M+CH3COO]- 493.09942 209.1
[M+Na-2H]- 455.06024 201.4
[M]+ 434.08502 205.5
[M]- 434.08612 205.5
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.