CID 135446859

Chembl431868

Structural Information

Molecular Formula
C26H24N2O2S
SMILES
CC(C)C1=C(N=C(NC1=O)SCC(=O)C2=CC=CC=C2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H24N2O2S/c1-17(2)24-22(15-20-13-8-12-18-9-6-7-14-21(18)20)27-26(28-25(24)30)31-16-23(29)19-10-4-3-5-11-19/h3-14,17H,15-16H2,1-2H3,(H,27,28,30)
InChIKey
KBQRWGFDOQHQBI-UHFFFAOYSA-N
Compound name
4-(naphthalen-1-ylmethyl)-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.15585 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.16313 203.5
[M+Na]+ 451.14507 210.4
[M-H]- 427.14857 209.5
[M+NH4]+ 446.18967 210.8
[M+K]+ 467.11901 201.8
[M+H-H2O]+ 411.15311 192.7
[M+HCOO]- 473.15405 214.3
[M+CH3COO]- 487.16970 210.9
[M+Na-2H]- 449.13052 203.4
[M]+ 428.15530 205.6
[M]- 428.15640 205.6
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.