CID 15064

N,n-bis(2-chloroethyl)-4-methoxyaniline

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂NO

SMILES

COC1=CC=C(C=C1)N(CCCl)CCCl

InChI

InChI=1S/C11H15Cl2NO/c1-15-11-4-2-10(3-5-11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3

InChIKey

XEXFMTLVGVELAA-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)-4-methoxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 78
Patents: 247.05307 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]+	248.06035	152.7
[M+Na]+	270.04229	160.7
[M-H]-	246.04579	156.6
[M+NH4]+	265.08689	171.9
[M+K]+	286.01623	156.5
[M+H-H2O]+	230.05033	147.7
[M+HCOO]-	292.05127	168.7
[M+CH3COO]-	306.06692	197.1
[M+Na-2H]-	268.02774	157.3
[M]+	247.05252	158.7
[M]-	247.05362	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe