CID 11138050

30314-42-2

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

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

InChI

InChI=1S/C11H13ClO/c1-11(2,3)10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3

InChIKey

DKFLDXIDGFZMCL-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2,2-dimethylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 196.06549 Da
Monoisotopic Mass: 3.6
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]+	197.07277	140.1
[M+Na]+	219.05471	149.0
[M-H]-	195.05821	144.1
[M+NH4]+	214.09931	160.8
[M+K]+	235.02865	145.4
[M+H-H2O]+	179.06275	136.0
[M+HCOO]-	241.06369	157.4
[M+CH3COO]-	255.07934	184.0
[M+Na-2H]-	217.04016	145.7
[M]+	196.06494	142.7
[M]-	196.06604	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe