CID 71312596

Clenisopenterol

Structural Information

Molecular Formula

C₁₃H₂₀Cl₂N₂O

SMILES

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

InChI

InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3

InChIKey

KWAPEXIWYNEGAV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 290.09528 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]+	291.10256	167.1
[M+Na]+	313.08450	174.0
[M-H]-	289.08800	168.2
[M+NH4]+	308.12910	183.0
[M+K]+	329.05844	167.9
[M+H-H2O]+	273.09254	162.8
[M+HCOO]-	335.09348	178.9
[M+CH3COO]-	349.10913	205.5
[M+Na-2H]-	311.06995	166.2
[M]+	290.09473	168.6
[M]-	290.09583	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe