CID 2804539

88559-20-0

Structural Information

Molecular Formula

C₁₁H₁₂ClNOS₂

SMILES

CN(C)C(=S)SCC(=O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H12ClNOS2/c1-13(2)11(15)16-7-10(14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3

InChIKey

MERMCWRIKDJYCI-UHFFFAOYSA-N

Compound name

[2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 273.00488 Da
Monoisotopic Mass: 3.3
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]+	274.01216	155.4
[M+Na]+	295.99410	162.6
[M-H]-	271.99760	160.3
[M+NH4]+	291.03870	173.5
[M+K]+	311.96804	157.5
[M+H-H2O]+	256.00214	150.0
[M+HCOO]-	318.00308	163.4
[M+CH3COO]-	332.01873	199.4
[M+Na-2H]-	293.97955	154.0
[M]+	273.00433	160.3
[M]-	273.00543	160.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.