CID 70321

4'-chlorobutyrophenone

Structural Information

Molecular Formula

C₁₀H₁₁ClO

SMILES

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

InChI

InChI=1S/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3

InChIKey

XLCJPQYALLFIPW-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 343
Patents: 182.04984 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]+	183.057116	135.8
[M+Na]+	205.039058	144.6
[M-H]-	181.042564	139.5
[M+NH4]+	200.083663	156.9
[M+K]+	221.012998	140.8
[M+H-H2O]+	165.047100	131.2
[M+HCOO]-	227.048041	155.0
[M+CH3COO]-	241.063691	181.3
[M+Na-2H]-	203.024506	141.2
[M]+	182.04929142	138.6
[M]-	182.05038858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe