CID 135428110

199852-44-3

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

CCC1=C(N=C(NC1=O)SCC=C)CC2=CC(=CC(=C2)C)C

InChI

InChI=1S/C18H22N2OS/c1-5-7-22-18-19-16(15(6-2)17(21)20-18)11-14-9-12(3)8-13(4)10-14/h5,8-10H,1,6-7,11H2,2-4H3,(H,19,20,21)

InChIKey

FKTMKVQZPQMUGC-UHFFFAOYSA-N

Compound name

4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-prop-2-enylsulfanyl-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	173.7
[M+Na]+	337.134518	183.6
[M-H]-	313.138024	177.0
[M+NH4]+	332.179123	186.5
[M+K]+	353.108458	175.7
[M+H-H2O]+	297.142560	165.4
[M+HCOO]-	359.143501	188.0
[M+CH3COO]-	373.159151	206.7
[M+Na-2H]-	335.119966	172.7
[M]+	314.14475142	177.5
[M]-	314.14584858	177.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.