CID 566533

2-chlorocyclododecanone

Structural Information

Molecular Formula

C₁₂H₂₁ClO

SMILES

C1CCCCCC(=O)C(CCCC1)Cl

InChI

InChI=1S/C12H21ClO/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h11H,1-10H2

InChIKey

VDNDILHUSVTMNI-UHFFFAOYSA-N

Compound name

2-chlorocyclododecan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 216.1281 Da
Monoisotopic Mass: 4.7
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]+	217.13538	149.4
[M+Na]+	239.11732	153.3
[M-H]-	215.12082	149.5
[M+NH4]+	234.16192	165.8
[M+K]+	255.09126	150.6
[M+H-H2O]+	199.12536	147.4
[M+HCOO]-	261.12630	161.7
[M+CH3COO]-	275.14195	179.8
[M+Na-2H]-	237.10277	150.2
[M]+	216.12755	140.8
[M]-	216.12865	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe