CID 44630272

2,12-dichlorocyclododecanone

Structural Information

Molecular Formula

C₁₂H₂₀Cl₂O

SMILES

C1CCCCC(C(=O)C(CCCC1)Cl)Cl

InChI

InChI=1S/C12H20Cl2O/c13-10-8-6-4-2-1-3-5-7-9-11(14)12(10)15/h10-11H,1-9H2

InChIKey

MEHFXKFLCAZPSE-UHFFFAOYSA-N

Compound name

2,12-dichlorocyclododecan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.08913 Da
Monoisotopic Mass: 5.3
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]+	251.09641	156.0
[M+Na]+	273.07835	161.4
[M-H]-	249.08185	155.9
[M+NH4]+	268.12295	171.8
[M+K]+	289.05229	157.1
[M+H-H2O]+	233.08639	154.8
[M+HCOO]-	295.08733	163.4
[M+CH3COO]-	309.10298	185.6
[M+Na-2H]-	271.06380	155.4
[M]+	250.08858	149.0
[M]-	250.08968	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe