CID 135402737

Thio-dabo 3g

Structural Information

Molecular Formula

C₂₂H₂₄N₂OS

SMILES

CC(C1=CC=CC2=CC=CC=C21)C3=CC(=O)NC(=N3)SC4CCCCC4

InChI

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

InChIKey

WUTDUYRUVOILRH-UHFFFAOYSA-N

Compound name

2-cyclohexylsulfanyl-4-(1-naphthalen-1-ylethyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 364.16095 Da
Monoisotopic Mass: 5.5
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	185.3
[M+Na]+	387.150168	190.6
[M-H]-	363.153674	190.5
[M+NH4]+	382.194773	195.2
[M+K]+	403.124108	182.7
[M+H-H2O]+	347.158210	175.1
[M+HCOO]-	409.159151	194.1
[M+CH3COO]-	423.174801	193.0
[M+Na-2H]-	385.135616	185.9
[M]+	364.16040142	181.7
[M]-	364.16149858	181.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.