CID 96325

Cyclohexyl phenylacetate

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

C1CCC(CC1)OC(=O)CC2=CC=CC=C2

InChI

InChI=1S/C14H18O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2

InChIKey

MNEAZOGMEQUJER-UHFFFAOYSA-N

Compound name

cyclohexyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 93
Patents: 218.13068 Da
Monoisotopic Mass: 3.5
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	150.4
[M+Na]+	241.11990	153.9
[M-H]-	217.12340	155.8
[M+NH4]+	236.16450	168.0
[M+K]+	257.09384	151.6
[M+H-H2O]+	201.12794	143.0
[M+HCOO]-	263.12888	170.1
[M+CH3COO]-	277.14453	186.5
[M+Na-2H]-	239.10535	154.2
[M]+	218.13013	146.6
[M]-	218.13123	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe