CID 90686

4'-chlorovalerophenone

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

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

InChI

InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3

InChIKey

XMUGWCSIQUJOFA-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
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]+	197.072766	140.6
[M+Na]+	219.054708	149.0
[M-H]-	195.058214	144.1
[M+NH4]+	214.099313	161.1
[M+K]+	235.028648	144.9
[M+H-H2O]+	179.062750	135.8
[M+HCOO]-	241.063691	159.4
[M+CH3COO]-	255.079341	184.4
[M+Na-2H]-	217.040156	145.4
[M]+	196.06494142	143.7
[M]-	196.06603858	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe