CID 135446849

Chembl107606

Structural Information

Molecular Formula
C25H22N2O3S
SMILES
CC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)OC)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H22N2O3S/c1-16-22(14-19-8-5-7-17-6-3-4-9-21(17)19)26-25(27-24(16)29)31-15-23(28)18-10-12-20(30-2)13-11-18/h3-13H,14-15H2,1-2H3,(H,26,27,29)
InChIKey
QYZSMKWFGNBBQU-UHFFFAOYSA-N
Compound name
2-[2-(4-methoxyphenyl)-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

430.1351 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14238 203.6
[M+Na]+ 453.12432 211.9
[M-H]- 429.12782 210.2
[M+NH4]+ 448.16892 211.1
[M+K]+ 469.09826 203.7
[M+H-H2O]+ 413.13236 192.7
[M+HCOO]- 475.13330 215.9
[M+CH3COO]- 489.14895 211.7
[M+Na-2H]- 451.10977 204.3
[M]+ 430.13455 207.7
[M]- 430.13565 207.7
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.