CID 97830

Cyclohexanone styrene glycol ketal

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

C1CCC2(CC1)OCC(O2)C3=CC=CC=C3

InChI

InChI=1S/C14H18O2/c1-3-7-12(8-4-1)13-11-15-14(16-13)9-5-2-6-10-14/h1,3-4,7-8,13H,2,5-6,9-11H2

InChIKey

CQFCZQWQCFNZBM-UHFFFAOYSA-N

Compound name

3-phenyl-1,4-dioxaspiro[4.5]decane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 218.13068 Da
Monoisotopic Mass: 3.0
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]+	219.13796	148.9
[M+Na]+	241.11990	153.6
[M-H]-	217.12340	157.9
[M+NH4]+	236.16450	168.0
[M+K]+	257.09384	153.2
[M+H-H2O]+	201.12794	142.3
[M+HCOO]-	263.12888	166.9
[M+CH3COO]-	277.14453	161.1
[M+Na-2H]-	239.10535	154.7
[M]+	218.13013	144.1
[M]-	218.13123	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe