CID 135402818

Thio-dabo 8f

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

CC1=C(N=C(NC1=O)SC2CCCCC2)CC3=CC=CC=C3

InChI

InChI=1S/C18H22N2OS/c1-13-16(12-14-8-4-2-5-9-14)19-18(20-17(13)21)22-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)

InChIKey

DTCKCBGDRHXTII-UHFFFAOYSA-N

Compound name

4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 314.1453 Da
Monoisotopic Mass: 4.3
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]+	315.152576	173.3
[M+Na]+	337.134518	179.5
[M-H]-	313.138024	178.2
[M+NH4]+	332.179123	184.7
[M+K]+	353.108458	172.3
[M+H-H2O]+	297.142560	163.7
[M+HCOO]-	359.143501	184.7
[M+CH3COO]-	373.159151	182.3
[M+Na-2H]-	335.119966	173.4
[M]+	314.14475142	170.1
[M]-	314.14584858	170.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.