CID 74519

1789-30-6

Structural Information

Molecular Formula

C₁₃H₁₆ClNO

SMILES

C1CCC(CC1)C(=O)C2=C(C=CC(=C2)Cl)N

InChI

InChI=1S/C13H16ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h6-9H,1-5,15H2

InChIKey

XCKJMNZTSNFNHE-UHFFFAOYSA-N

Compound name

(2-amino-5-chlorophenyl)-cyclohexylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 237.09204 Da
Monoisotopic Mass: 4.2
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]+	238.099316	153.4
[M+Na]+	260.081258	159.2
[M-H]-	236.084764	158.8
[M+NH4]+	255.125863	171.1
[M+K]+	276.055198	154.2
[M+H-H2O]+	220.089300	147.2
[M+HCOO]-	282.090241	169.0
[M+CH3COO]-	296.105891	192.3
[M+Na-2H]-	258.066706	155.1
[M]+	237.09149142	149.2
[M]-	237.09258858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe