CID 12330498

4-(4-oxocyclohexylidene)cyclohexanone

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

C1CC(=O)CCC1=C2CCC(=O)CC2

InChI

InChI=1S/C12H16O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H2

InChIKey

VCLYLEITAPQKGD-UHFFFAOYSA-N

Compound name

4-(4-oxocyclohexylidene)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 192.11504 Da
Monoisotopic Mass: 0.1
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]+	193.122316	142.8
[M+Na]+	215.104258	146.8
[M-H]-	191.107764	148.2
[M+NH4]+	210.148863	161.8
[M+K]+	231.078198	144.0
[M+H-H2O]+	175.112300	136.4
[M+HCOO]-	237.113241	160.2
[M+CH3COO]-	251.128891	181.4
[M+Na-2H]-	213.089706	144.6
[M]+	192.11449142	134.0
[M]-	192.11558858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe