CID 82100387

Clipredrone

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

CC(C)NC(C)C(=O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H16ClNO/c1-8(2)14-9(3)12(15)10-4-6-11(13)7-5-10/h4-9,14H,1-3H3

InChIKey

AZTFYJYLDIQSAG-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-(propan-2-ylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 225.09204 Da
Monoisotopic Mass: 3.0
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]+	226.099316	150.3
[M+Na]+	248.081258	156.8
[M-H]-	224.084764	153.7
[M+NH4]+	243.125863	169.1
[M+K]+	264.055198	153.4
[M+H-H2O]+	208.089300	145.1
[M+HCOO]-	270.090241	167.8
[M+CH3COO]-	284.105891	193.9
[M+Na-2H]-	246.066706	152.3
[M]+	225.09149142	151.9
[M]-	225.09258858	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe