CID 135446848

Chembl321026

Structural Information

Molecular Formula
C25H22N2O2S
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NC(=C(C(=O)N2)C)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H22N2O2S/c1-16-10-12-19(13-11-16)23(28)15-30-25-26-22(17(2)24(29)27-25)14-20-8-5-7-18-6-3-4-9-21(18)20/h3-13H,14-15H2,1-2H3,(H,26,27,29)
InChIKey
MSQUYQPJLHLJAK-UHFFFAOYSA-N
Compound name
5-methyl-2-[2-(4-methylphenyl)-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

414.1402 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14748 200.4
[M+Na]+ 437.12942 209.0
[M-H]- 413.13292 206.9
[M+NH4]+ 432.17402 208.6
[M+K]+ 453.10336 200.0
[M+H-H2O]+ 397.13746 189.6
[M+HCOO]- 459.13840 212.5
[M+CH3COO]- 473.15405 208.6
[M+Na-2H]- 435.11487 200.9
[M]+ 414.13965 203.1
[M]- 414.14075 203.1
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.