CID 246427

10579-67-6

Structural Information

Molecular Formula

C₁₂H₁₄ClNO

SMILES

C1CN(CC2=CC=CC=C21)C(=O)CCCl

InChI

InChI=1S/C12H14ClNO/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2

InChIKey

GTULEGORBUAEBJ-UHFFFAOYSA-N

Compound name

3-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 223.07639 Da
Monoisotopic Mass: 1.8
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]+	224.08367	147.3
[M+Na]+	246.06561	161.1
[M+NH4]+	241.11021	156.8
[M+K]+	262.03955	152.9
[M-H]-	222.06911	149.8
[M+Na-2H]-	244.05106	153.6
[M]+	223.07584	150.2
[M]-	223.07694	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe