CID 52012

(3,4-dichlorophenylcarbamoylmethyl)diethylmethylammonium iodide

Structural Information

Molecular Formula

C₁₃H₁₉Cl₂N₂O

SMILES

CC[N+](C)(CC)CC(=O)NC1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C13H18Cl2N2O/c1-4-17(3,5-2)9-13(18)16-10-6-7-11(14)12(15)8-10/h6-8H,4-5,9H2,1-3H3/p+1

InChIKey

LTBLKYCDPJHEFT-UHFFFAOYSA-O

Compound name

[2-(3,4-dichloroanilino)-2-oxoethyl]-diethyl-methylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 289.08743 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]+	290.094706	163.9
[M+Na]+	312.076648	171.3
[M-H]-	288.080154	168.1
[M+NH4]+	307.121253	181.3
[M+K]+	328.050588	161.1
[M+H-H2O]+	272.084690	162.0
[M+HCOO]-	334.085631	178.3
[M+CH3COO]-	348.101281	200.9
[M+Na-2H]-	310.062096	169.9
[M]+	289.08688142	167.3
[M]-	289.08797858	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.