CID 95113

1204-57-5

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂N

SMILES

CC1=CC(=CC=C1)N(CCCl)CCCl

InChI

InChI=1S/C11H15Cl2N/c1-10-3-2-4-11(9-10)14(7-5-12)8-6-13/h2-4,9H,5-8H2,1H3

InChIKey

WVZOGRZYBUCDOT-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-3-methylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 27
Patents: 231.05815 Da
Monoisotopic Mass: 4.0
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]+	232.065426	150.0
[M+Na]+	254.047368	158.0
[M-H]-	230.050874	153.9
[M+NH4]+	249.091973	169.8
[M+K]+	270.021308	153.2
[M+H-H2O]+	214.055410	145.1
[M+HCOO]-	276.056351	165.7
[M+CH3COO]-	290.072001	195.2
[M+Na-2H]-	252.032816	154.6
[M]+	231.05760142	154.6
[M]-	231.05869858	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe