CID 253533

4-chlorobutyrophenone

Structural Information

Molecular Formula

C₁₀H₁₁ClO

SMILES

C1=CC=C(C=C1)C(=O)CCCCl

InChI

InChI=1S/C10H11ClO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChIKey

GHEFQKHLHFXSBR-UHFFFAOYSA-N

Compound name

4-chloro-1-phenylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 681
Patents: 182.04984 Da
Monoisotopic Mass: 2.5
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]+	183.057116	136.7
[M+Na]+	205.039058	144.5
[M-H]-	181.042564	140.0
[M+NH4]+	200.083663	157.4
[M+K]+	221.012998	140.7
[M+H-H2O]+	165.047100	131.8
[M+HCOO]-	227.048041	155.8
[M+CH3COO]-	241.063691	180.2
[M+Na-2H]-	203.024506	142.8
[M]+	182.04929142	139.1
[M]-	182.05038858	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe