CID 135499680

Chembl433432

Structural Information

Molecular Formula

C₂₂H₂₄N₂OS

SMILES

CC1=C(N=C(NC1=O)SC2CCCCC2)CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C22H24N2OS/c1-15-20(14-17-10-7-9-16-8-5-6-13-19(16)17)23-22(24-21(15)25)26-18-11-3-2-4-12-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,23,24,25)

InChIKey

JNUFNJMBIKXIIC-UHFFFAOYSA-N

Compound name

2-cyclohexylsulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 364.16095 Da
Monoisotopic Mass: 5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	365.168226	186.3
[M+Na]+	387.150168	192.8
[M-H]-	363.153674	191.8
[M+NH4]+	382.194773	196.6
[M+K]+	403.124108	184.4
[M+H-H2O]+	347.158210	176.0
[M+HCOO]-	409.159151	196.1
[M+CH3COO]-	423.174801	194.4
[M+Na-2H]-	385.135616	187.0
[M]+	364.16040142	183.6
[M]-	364.16149858	183.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.