CID 3001451

Chembl287453

Structural Information

Molecular Formula

C₁₉H₂₄N₂S₂

SMILES

CC1=CC(=CC=C1)CC2=C(C(=S)N=C(N2)SC3CCCCC3)C

InChI

InChI=1S/C19H24N2S2/c1-13-7-6-8-15(11-13)12-17-14(2)18(22)21-19(20-17)23-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12H2,1-2H3,(H,20,21,22)

InChIKey

VWWNJUDYJHNSIO-UHFFFAOYSA-N

Compound name

2-cyclohexylsulfanyl-5-methyl-6-[(3-methylphenyl)methyl]-1H-pyrimidine-4-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 344.1381 Da
Monoisotopic Mass: 5.3
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]+	345.145376	176.3
[M+Na]+	367.127318	183.4
[M-H]-	343.130824	181.0
[M+NH4]+	362.171923	187.4
[M+K]+	383.101258	174.2
[M+H-H2O]+	327.135360	167.8
[M+HCOO]-	389.136301	182.1
[M+CH3COO]-	403.151951	184.8
[M+Na-2H]-	365.112766	173.9
[M]+	344.13755142	173.6
[M]-	344.13864858	173.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.