CID 135402771

Thio-dabo 5r

Structural Information

Molecular Formula

C₁₂H₁₀Cl₂N₂OS

SMILES

CSC1=NC(=CC(=O)N1)CC2=C(C=CC=C2Cl)Cl

InChI

InChI=1S/C12H10Cl2N2OS/c1-18-12-15-7(6-11(17)16-12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)

InChIKey

KHCQQSYASBUDKN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 299.98907 Da
Monoisotopic Mass: 3.4
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]+	300.99635	158.2
[M+Na]+	322.97829	170.1
[M-H]-	298.98179	161.3
[M+NH4]+	318.02289	172.6
[M+K]+	338.95223	162.1
[M+H-H2O]+	282.98633	152.0
[M+HCOO]-	344.98727	164.6
[M+CH3COO]-	359.00292	169.7
[M+Na-2H]-	320.96374	159.8
[M]+	299.98852	163.0
[M]-	299.98962	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe