CID 224501

4-chloro-n-[2-(diethylamino)ethyl]aniline

Structural Information

Molecular Formula

C₁₂H₁₉ClN₂

SMILES

CCN(CC)CCNC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H19ClN2/c1-3-15(4-2)10-9-14-12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3

InChIKey

NCAAIVMJHDTUNT-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-N',N'-diethylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 226.12367 Da
Monoisotopic Mass: 3.3
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]+	227.130946	153.1
[M+Na]+	249.112888	159.4
[M-H]-	225.116394	157.5
[M+NH4]+	244.157493	172.4
[M+K]+	265.086828	155.9
[M+H-H2O]+	209.120930	146.9
[M+HCOO]-	271.121871	174.6
[M+CH3COO]-	285.137521	198.5
[M+Na-2H]-	247.098336	158.1
[M]+	226.12312142	156.2
[M]-	226.12421858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe