CID 3045878

2-(p-chloro-alpha-hydroxybenzyl)cyclohexanone

Structural Information

Molecular Formula

C₁₃H₁₅ClO₂

SMILES

C1CCC(=O)C(C1)C(C2=CC=C(C=C2)Cl)O

InChI

InChI=1S/C13H15ClO2/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h5-8,11,13,16H,1-4H2

InChIKey

DJFNSIPRNOWLEQ-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)-hydroxymethyl]cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 238.07605 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]+	239.083326	151.4
[M+Na]+	261.065268	157.5
[M-H]-	237.068774	156.1
[M+NH4]+	256.109873	169.0
[M+K]+	277.039208	152.8
[M+H-H2O]+	221.073310	145.7
[M+HCOO]-	283.074251	165.4
[M+CH3COO]-	297.089901	187.6
[M+Na-2H]-	259.050716	153.5
[M]+	238.07550142	148.5
[M]-	238.07659858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe