CID 2723781

40877-09-6

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O

SMILES

C1=CC(=CC=C1C(=O)CCCCl)Cl

InChI

InChI=1S/C10H10Cl2O/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2

InChIKey

UKCHLVFIVJBCKE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 216.01086 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]+	217.01814	141.7
[M+Na]+	239.00008	150.9
[M-H]-	215.00358	144.6
[M+NH4]+	234.04468	161.7
[M+K]+	254.97402	145.5
[M+H-H2O]+	199.00812	137.8
[M+HCOO]-	261.00906	155.7
[M+CH3COO]-	275.02471	186.1
[M+Na-2H]-	236.98553	146.3
[M]+	216.01031	145.5
[M]-	216.01141	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe