CID 20112074

348168-03-6

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

CC(C)CC(=O)C1=CC=CC=C1Cl

InChI

InChI=1S/C11H13ClO/c1-8(2)7-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3

InChIKey

KEWHTBBXJONIPM-UHFFFAOYSA-N

Compound name

1-(2-chlorophenyl)-3-methylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 196.06549 Da
Monoisotopic Mass: 3.4
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]+	197.072766	140.2
[M+Na]+	219.054708	148.4
[M-H]-	195.058214	143.9
[M+NH4]+	214.099313	160.7
[M+K]+	235.028648	144.8
[M+H-H2O]+	179.062750	135.6
[M+HCOO]-	241.063691	158.1
[M+CH3COO]-	255.079341	185.2
[M+Na-2H]-	217.040156	143.9
[M]+	196.06494142	142.8
[M]-	196.06603858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe