CID 211303

22820-54-8

Structural Information

Molecular Formula

C₁₂H₁₈ClNO

SMILES

CC(C)NCC(CC1=CC(=CC=C1)Cl)O

InChI

InChI=1S/C12H18ClNO/c1-9(2)14-8-12(15)7-10-4-3-5-11(13)6-10/h3-6,9,12,14-15H,7-8H2,1-2H3

InChIKey

CNBIHZVQKQXZSH-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-3-(propan-2-ylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 227.1077 Da
Monoisotopic Mass: 2.6
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]+	228.114976	152.1
[M+Na]+	250.096918	158.1
[M-H]-	226.100424	153.9
[M+NH4]+	245.141523	170.2
[M+K]+	266.070858	153.9
[M+H-H2O]+	210.104960	146.9
[M+HCOO]-	272.105901	168.9
[M+CH3COO]-	286.121551	191.3
[M+Na-2H]-	248.082366	154.8
[M]+	227.10715142	153.1
[M]-	227.10824858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe