CID 121280820

Cyclohexylmethyl-4-biphenyl acetate

Structural Information

Molecular Formula

C₂₁H₂₄O₂

SMILES

C1CCC(CC1)COC(=O)CC2=CC=C(C=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H24O2/c22-21(23-16-18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)19-9-5-2-6-10-19/h2,5-6,9-14,18H,1,3-4,7-8,15-16H2

InChIKey

ATFHWZMCQLSDJW-UHFFFAOYSA-N

Compound name

cyclohexylmethyl 2-(4-phenylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 308.17764 Da
Monoisotopic Mass: 5.7
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]+	309.184916	175.5
[M+Na]+	331.166858	178.0
[M-H]-	307.170364	183.4
[M+NH4]+	326.211463	189.0
[M+K]+	347.140798	173.5
[M+H-H2O]+	291.174900	165.9
[M+HCOO]-	353.175841	194.0
[M+CH3COO]-	367.191491	204.5
[M+Na-2H]-	329.152306	177.1
[M]+	308.17709142	171.6
[M]-	308.17818858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe