CID 27998

16703-39-2

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

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

InChI

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

InChIKey

BVYURCFIUPFFDK-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-3-methylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 196.06549 Da
Monoisotopic Mass: 3.1
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	139.9
[M+Na]+	219.054708	148.8
[M-H]-	195.058214	143.8
[M+NH4]+	214.099313	160.6
[M+K]+	235.028648	145.2
[M+H-H2O]+	179.062750	135.7
[M+HCOO]-	241.063691	157.2
[M+CH3COO]-	255.079341	184.7
[M+Na-2H]-	217.040156	145.5
[M]+	196.06494142	142.6
[M]-	196.06603858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe