CID 135419045

Maybridge4_002050

Structural Information

Molecular Formula

C₁₆H₁₈N₂OS

SMILES

CCCC1=CC(=O)NC(=N1)SCC=CC2=CC=CC=C2

InChI

InChI=1S/C16H18N2OS/c1-2-7-14-12-15(19)18-16(17-14)20-11-6-10-13-8-4-3-5-9-13/h3-6,8-10,12H,2,7,11H2,1H3,(H,17,18,19)

InChIKey

DMKBESUPDSQJRJ-UHFFFAOYSA-N

Compound name

2-(3-phenylprop-2-enylsulfanyl)-4-propyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 286.11398 Da
Monoisotopic Mass: 3.5
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]+	287.121256	165.5
[M+Na]+	309.103198	173.8
[M-H]-	285.106704	168.1
[M+NH4]+	304.147803	178.7
[M+K]+	325.077138	166.4
[M+H-H2O]+	269.111240	157.0
[M+HCOO]-	331.112181	180.7
[M+CH3COO]-	345.127831	196.6
[M+Na-2H]-	307.088646	167.7
[M]+	286.11343142	167.3
[M]-	286.11452858	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.