CID 485437

68621-16-9

Structural Information

Molecular Formula

C₉H₁₁Cl₂N

SMILES

CCNCC1=CC(=C(C=C1)Cl)Cl

InChI

InChI=1S/C9H11Cl2N/c1-2-12-6-7-3-4-8(10)9(11)5-7/h3-5,12H,2,6H2,1H3

InChIKey

DHWBKVYXMBSPIM-UHFFFAOYSA-N

Compound name

N-[(3,4-dichlorophenyl)methyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 56
Patents: 203.02686 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]+	204.034136	140.6
[M+Na]+	226.016078	150.2
[M-H]-	202.019584	143.7
[M+NH4]+	221.060683	161.2
[M+K]+	241.990018	144.6
[M+H-H2O]+	186.024120	136.7
[M+HCOO]-	248.025061	156.4
[M+CH3COO]-	262.040711	187.0
[M+Na-2H]-	224.001526	146.3
[M]+	203.02631142	143.5
[M]-	203.02740858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe