CID 87765

O-tolyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₁₄H₁₈O₂

SMILES

CC1=CC=CC=C1OC(=O)C2CCCCC2

InChI

InChI=1S/C14H18O2/c1-11-7-5-6-10-13(11)16-14(15)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3

InChIKey

UTBUSXPYYDGYGA-UHFFFAOYSA-N

Compound name

(2-methylphenyl) cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 218.13068 Da
Monoisotopic Mass: 3.7
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]+	219.137956	149.9
[M+Na]+	241.119898	154.3
[M-H]-	217.123404	155.7
[M+NH4]+	236.164503	167.9
[M+K]+	257.093838	152.1
[M+H-H2O]+	201.127940	142.7
[M+HCOO]-	263.128881	169.6
[M+CH3COO]-	277.144531	187.6
[M+Na-2H]-	239.105346	153.0
[M]+	218.13013142	146.5
[M]-	218.13122858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe