CID 109150

68133-39-1

Structural Information

Molecular Formula

C₁₂H₁₈ClNO

SMILES

CCN(CC(CCl)O)C1=CC=CC(=C1)C

InChI

InChI=1S/C12H18ClNO/c1-3-14(9-12(15)8-13)11-6-4-5-10(2)7-11/h4-7,12,15H,3,8-9H2,1-2H3

InChIKey

JPDQOUCTUAGYKN-UHFFFAOYSA-N

Compound name

1-chloro-3-(N-ethyl-3-methylanilino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 227.1077 Da
Monoisotopic Mass: 2.7
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]+	228.11498	151.8
[M+Na]+	250.09692	158.2
[M-H]-	226.10042	155.0
[M+NH4]+	245.14152	170.6
[M+K]+	266.07086	154.9
[M+H-H2O]+	210.10496	146.3
[M+HCOO]-	272.10590	170.1
[M+CH3COO]-	286.12155	193.9
[M+Na-2H]-	248.08237	154.9
[M]+	227.10715	154.6
[M]-	227.10825	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe