CID 107062

68039-30-5

Structural Information

Molecular Formula

C₉H₁₄Cl₂O₂

SMILES

CCCCCC1CC(C(=O)O1)(Cl)Cl

InChI

InChI=1S/C9H14Cl2O2/c1-2-3-4-5-7-6-9(10,11)8(12)13-7/h7H,2-6H2,1H3

InChIKey

CWLQYNYPWWUCTQ-UHFFFAOYSA-N

Compound name

3,3-dichloro-5-pentyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.03708 Da
Monoisotopic Mass: 3.8
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]+	225.04436	145.7
[M+Na]+	247.02630	154.9
[M-H]-	223.02980	149.1
[M+NH4]+	242.07090	167.9
[M+K]+	263.00024	151.3
[M+H-H2O]+	207.03434	143.2
[M+HCOO]-	269.03528	157.9
[M+CH3COO]-	283.05093	185.7
[M+Na-2H]-	245.01175	149.3
[M]+	224.03653	149.6
[M]-	224.03763	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.