CID 457606

Benzenemethanamine, 3,5-dichloro-n-ethyl-

Structural Information

Molecular Formula

C₉H₁₁Cl₂N

SMILES

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

InChI

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

InChIKey

KYTXJFGXFLEWJY-UHFFFAOYSA-N

Compound name

N-[(3,5-dichlorophenyl)methyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 203.02686 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]+	204.03414	140.6
[M+Na]+	226.01608	150.2
[M-H]-	202.01958	143.7
[M+NH4]+	221.06068	161.2
[M+K]+	241.99002	144.6
[M+H-H2O]+	186.02412	136.7
[M+HCOO]-	248.02506	156.4
[M+CH3COO]-	262.04071	187.0
[M+Na-2H]-	224.00153	146.3
[M]+	203.02631	143.5
[M]-	203.02741	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe