CID 4054027

3-chloro-4-(4-chlorophenyl)-2-butanone

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O

SMILES

CC(=O)C(CC1=CC=C(C=C1)Cl)Cl

InChI

InChI=1S/C10H10Cl2O/c1-7(13)10(12)6-8-2-4-9(11)5-3-8/h2-5,10H,6H2,1H3

InChIKey

KKCOSJVILRLIBA-UHFFFAOYSA-N

Compound name

3-chloro-4-(4-chlorophenyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 216.01086 Da
Monoisotopic Mass: 3.2
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	142.4
[M+Na]+	239.00008	156.7
[M+NH4]+	234.04468	151.7
[M+K]+	254.97402	149.1
[M-H]-	215.00358	144.5
[M+Na-2H]-	236.98553	149.5
[M]+	216.01031	145.7
[M]-	216.01141	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe