CID 10753963

161313-45-7

Structural Information

Molecular Formula

C₁₆H₂₂O₃

SMILES

C1CCC(CC1)C[C@H](C(=O)OCC2=CC=CC=C2)O

InChI

InChI=1S/C16H22O3/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15,17H,1,3-4,7-8,11-12H2/t15-/m1/s1

InChIKey

SAVRNLPPOWUZCP-OAHLLOKOSA-N

Compound name

benzyl (2R)-3-cyclohexyl-2-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 262.1569 Da
Monoisotopic Mass: 4.1
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]+	263.164176	163.1
[M+Na]+	285.146118	164.9
[M-H]-	261.149624	166.7
[M+NH4]+	280.190723	178.1
[M+K]+	301.120058	162.3
[M+H-H2O]+	245.154160	155.5
[M+HCOO]-	307.155101	179.8
[M+CH3COO]-	321.170751	192.8
[M+Na-2H]-	283.131566	164.2
[M]+	262.15635142	159.0
[M]-	262.15744858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe