CID 135434168

4-(4-chlorophenyl)-6-hydroxy-2-(3-phenylpropylsulfanyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula

C₂₀H₁₆ClN₃OS

SMILES

C1=CC=C(C=C1)CCCSC2=NC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H16ClN3OS/c21-16-10-8-15(9-11-16)18-17(13-22)19(25)24-20(23-18)26-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12H2,(H,23,24,25)

InChIKey

XWHOROQUQXRGBA-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-6-oxo-2-(3-phenylpropylsulfanyl)-1H-pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 381.07025 Da
Monoisotopic Mass: 4.7
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]+	382.077526	191.9
[M+Na]+	404.059468	203.7
[M-H]-	380.062974	195.9
[M+NH4]+	399.104073	200.5
[M+K]+	420.033408	193.1
[M+H-H2O]+	364.067510	176.2
[M+HCOO]-	426.068451	199.2
[M+CH3COO]-	440.084101	199.5
[M+Na-2H]-	402.044916	192.0
[M]+	381.06970142	190.0
[M]-	381.07079858	190.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.