CID 11074819

2,2-dichlorobutyrophenone

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O

SMILES

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

InChI

InChI=1S/C10H10Cl2O/c1-2-10(11,12)9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey

VGWVNIXLMXHWCR-UHFFFAOYSA-N

Compound name

2,2-dichloro-1-phenylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 216.01086 Da
Monoisotopic Mass: 3.7
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	151.1
[M-H]-	215.00358	145.4
[M+NH4]+	234.04468	162.2
[M+K]+	254.97402	146.1
[M+H-H2O]+	199.00812	138.7
[M+HCOO]-	261.00906	154.9
[M+CH3COO]-	275.02471	185.3
[M+Na-2H]-	236.98553	148.3
[M]+	216.01031	145.4
[M]-	216.01141	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe