CID 212742

Brn 2742758

Structural Information

Molecular Formula

C₁₃H₁₈Cl₂N₂O

SMILES

CN(C)C(=O)C1=CC(=CC=C1)N(CCCl)CCCl

InChI

InChI=1S/C13H18Cl2N2O/c1-16(2)13(18)11-4-3-5-12(10-11)17(8-6-14)9-7-15/h3-5,10H,6-9H2,1-2H3

InChIKey

QRTVTLIVRGPKHA-UHFFFAOYSA-N

Compound name

3-[bis(2-chloroethyl)amino]-N,N-dimethylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 288.07962 Da
Monoisotopic Mass: 2.7
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]+	289.086896	166.2
[M+Na]+	311.068838	172.7
[M-H]-	287.072344	171.4
[M+NH4]+	306.113443	183.9
[M+K]+	327.042778	169.2
[M+H-H2O]+	271.076880	160.4
[M+HCOO]-	333.077821	182.3
[M+CH3COO]-	347.093471	210.5
[M+Na-2H]-	309.054286	168.0
[M]+	288.07907142	172.3
[M]-	288.08016858	172.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.