CID 2759692

83508-58-1

Structural Information

Molecular Formula

C₉H₁₀ClNOS

SMILES

CN(C1=CC(=CC=C1)OC)C(=S)Cl

InChI

InChI=1S/C9H10ClNOS/c1-11(9(10)13)7-4-3-5-8(6-7)12-2/h3-6H,1-2H3

InChIKey

PKDYOBNDEKFDQW-UHFFFAOYSA-N

Compound name

N-(3-methoxyphenyl)-N-methylcarbamothioyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 215.01717 Da
Monoisotopic Mass: 2.9
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]+	216.02445	142.4
[M+Na]+	238.00639	150.8
[M-H]-	214.00989	147.9
[M+NH4]+	233.05099	163.0
[M+K]+	253.98033	147.7
[M+H-H2O]+	198.01443	137.3
[M+HCOO]-	260.01537	157.9
[M+CH3COO]-	274.03102	189.7
[M+Na-2H]-	235.99184	144.7
[M]+	215.01662	147.3
[M]-	215.01772	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe