CID 2724013

83878-01-7

Structural Information

Molecular Formula

C₆H₈Cl₂O₃

SMILES

C1CC(=O)C(C(C1)(Cl)Cl)(O)O

InChI

InChI=1S/C6H8Cl2O3/c7-5(8)3-1-2-4(9)6(5,10)11/h10-11H,1-3H2

InChIKey

CMFHEHLGXLKUKA-UHFFFAOYSA-N

Compound name

3,3-dichloro-2,2-dihydroxycyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 197.98505 Da
Monoisotopic Mass: 0.2
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]+	198.99233	130.8
[M+Na]+	220.97427	140.6
[M-H]-	196.97777	132.0
[M+NH4]+	216.01887	154.2
[M+K]+	236.94821	136.2
[M+H-H2O]+	180.98231	130.5
[M+HCOO]-	242.98325	140.7
[M+CH3COO]-	256.99890	173.9
[M+Na-2H]-	218.95972	137.2
[M]+	197.98450	129.7
[M]-	197.98560	129.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe