CID 57208319

4-chloro-1-phenylpentan-3-one

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

CC(C(=O)CCC1=CC=CC=C1)Cl

InChI

InChI=1S/C11H13ClO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChIKey

BCJMCSXCBGHNAM-UHFFFAOYSA-N

Compound name

4-chloro-1-phenylpentan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 196.06549 Da
Monoisotopic Mass: 2.9
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	141.5
[M+Na]+	219.05471	154.8
[M+NH4]+	214.09931	150.6
[M+K]+	235.02865	147.4
[M-H]-	195.05821	143.7
[M+Na-2H]-	217.04016	148.6
[M]+	196.06494	144.3
[M]-	196.06604	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe