CID 135497259

Chembl284739

Structural Information

Molecular Formula

C₂₂H₂₄N₂OS

SMILES

C1CCCC(CC1)SC2=NC(=CC(=O)N2)CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C22H24N2OS/c25-21-15-18(14-17-10-7-9-16-8-5-6-13-20(16)17)23-22(24-21)26-19-11-3-1-2-4-12-19/h5-10,13,15,19H,1-4,11-12,14H2,(H,23,24,25)

InChIKey

IIXIOCWDSAKRJG-UHFFFAOYSA-N

Compound name

2-cycloheptylsulfanyl-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: 5.8
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	189.6
[M+Na]+	387.150168	194.0
[M-H]-	363.153674	195.8
[M+NH4]+	382.194773	198.9
[M+K]+	403.124108	190.6
[M+H-H2O]+	347.158210	180.3
[M+HCOO]-	409.159151	199.2
[M+CH3COO]-	423.174801	196.8
[M+Na-2H]-	385.135616	190.0
[M]+	364.16040142	183.5
[M]-	364.16149858	183.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.