CID 3021382

Brn 4467885

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂OS

SMILES

CC1=C(C=C(C=C1)Cl)N2C(=O)C=CN=C2SC

InChI

InChI=1S/C12H11ClN2OS/c1-8-3-4-9(13)7-10(8)15-11(16)5-6-14-12(15)17-2/h3-7H,1-2H3

InChIKey

OUGOGFFZRZJMNH-UHFFFAOYSA-N

Compound name

3-(5-chloro-2-methylphenyl)-2-methylsulfanylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 266.02808 Da
Monoisotopic Mass: 3.0
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	153.5
[M+Na]+	289.017298	165.9
[M-H]-	265.020804	158.8
[M+NH4]+	284.061903	169.6
[M+K]+	304.991238	159.5
[M+H-H2O]+	249.025340	146.4
[M+HCOO]-	311.026281	166.6
[M+CH3COO]-	325.041931	166.5
[M+Na-2H]-	287.002746	156.2
[M]+	266.02753142	159.2
[M]-	266.02862858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.