CID 217249

38339-14-9

Structural Information

Molecular Formula

C₁₂H₁₈Cl₂N₂O

SMILES

CCCCNCC(C1=CC(=C(C(=C1)Cl)N)Cl)O

InChI

InChI=1S/C12H18Cl2N2O/c1-2-3-4-16-7-11(17)8-5-9(13)12(15)10(14)6-8/h5-6,11,16-17H,2-4,7,15H2,1H3

InChIKey

DZJNVYOLNWBUED-UHFFFAOYSA-N

Compound name

1-(4-amino-3,5-dichlorophenyl)-2-(butylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 276.07962 Da
Monoisotopic Mass: 2.5
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]+	277.086896	162.6
[M+Na]+	299.068838	170.2
[M-H]-	275.072344	163.7
[M+NH4]+	294.113443	179.1
[M+K]+	315.042778	163.8
[M+H-H2O]+	259.076880	158.3
[M+HCOO]-	321.077821	175.6
[M+CH3COO]-	335.093471	201.7
[M+Na-2H]-	297.054286	163.4
[M]+	276.07907142	164.3
[M]-	276.08016858	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe