CID 54933

N,n-bis(2-chloroethyl)-p-hexyloxyaniline

Structural Information

Molecular Formula

C₁₆H₂₅Cl₂NO

SMILES

CCCCCCOC1=CC=C(C=C1)N(CCCl)CCCl

InChI

InChI=1S/C16H25Cl2NO/c1-2-3-4-5-14-20-16-8-6-15(7-9-16)19(12-10-17)13-11-18/h6-9H,2-5,10-14H2,1H3

InChIKey

DDYJOWOZCRCCNY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.13132 Da
Monoisotopic Mass: 5.5
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]+	318.138596	175.9
[M+Na]+	340.120538	181.8
[M-H]-	316.124044	178.9
[M+NH4]+	335.165143	192.3
[M+K]+	356.094478	176.3
[M+H-H2O]+	300.128580	169.8
[M+HCOO]-	362.129521	190.2
[M+CH3COO]-	376.145171	211.8
[M+Na-2H]-	338.105986	177.8
[M]+	317.13077142	183.8
[M]-	317.13186858	183.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.