CID 135408536

91397-92-1

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂OS

SMILES

CC1=CC(=O)NC(=N1)SCC2=CC=CC=C2Cl

InChI

InChI=1S/C12H11ClN2OS/c1-8-6-11(16)15-12(14-8)17-7-9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,14,15,16)

InChIKey

JMFQIUITYYSCIG-UHFFFAOYSA-N

Compound name

2-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 11
Patents: 266.02808 Da
Monoisotopic Mass: 2.7
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]+	267.035356	153.7
[M+Na]+	289.017298	164.8
[M-H]-	265.020804	157.2
[M+NH4]+	284.061903	168.8
[M+K]+	304.991238	157.5
[M+H-H2O]+	249.025340	146.7
[M+HCOO]-	311.026281	165.3
[M+CH3COO]-	325.041931	165.7
[M+Na-2H]-	287.002746	156.7
[M]+	266.02753142	157.2
[M]-	266.02862858	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe