CID 380807

Nsc666526

Structural Information

Molecular Formula

C₁₀H₁₆Cl₂O

SMILES

CCCCCCC1CC(=O)C1(Cl)Cl

InChI

InChI=1S/C10H16Cl2O/c1-2-3-4-5-6-8-7-9(13)10(8,11)12/h8H,2-7H2,1H3

InChIKey

REPMSXFRZYPQTI-UHFFFAOYSA-N

Compound name

2,2-dichloro-3-hexylcyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 222.05782 Da
Monoisotopic Mass: 4.2
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]+	223.06510	139.4
[M+Na]+	245.04704	147.9
[M-H]-	221.05054	142.3
[M+NH4]+	240.09164	155.3
[M+K]+	261.02098	145.4
[M+H-H2O]+	205.05508	133.0
[M+HCOO]-	267.05602	151.7
[M+CH3COO]-	281.07167	191.8
[M+Na-2H]-	243.03249	143.5
[M]+	222.05727	152.0
[M]-	222.05837	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.