CID 49051

67032-56-8

Structural Information

Molecular Formula

C₁₇H₂₅NO₂

SMILES

CC(C)(CNC1CCCCC1)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H25NO2/c1-17(2,13-18-15-11-7-4-8-12-15)20-16(19)14-9-5-3-6-10-14/h3,5-6,9-10,15,18H,4,7-8,11-13H2,1-2H3

InChIKey

XEHRUQFXKBJXKP-UHFFFAOYSA-N

Compound name

[1-(cyclohexylamino)-2-methylpropan-2-yl] benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.18854 Da
Monoisotopic Mass: 3.8
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]+	276.195816	166.8
[M+Na]+	298.177758	168.5
[M-H]-	274.181264	171.7
[M+NH4]+	293.222363	181.9
[M+K]+	314.151698	166.0
[M+H-H2O]+	258.185800	159.1
[M+HCOO]-	320.186741	185.0
[M+CH3COO]-	334.202391	200.7
[M+Na-2H]-	296.163206	170.3
[M]+	275.18799142	162.9
[M]-	275.18908858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.