CID 71170

Fencibutirol

Structural Information

Molecular Formula

C₁₆H₂₂O₃

SMILES

CCC(C(=O)O)C1(CCC(CC1)C2=CC=CC=C2)O

InChI

InChI=1S/C16H22O3/c1-2-14(15(17)18)16(19)10-8-13(9-11-16)12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3,(H,17,18)

InChIKey

HPLFQKUIHGZHPH-UHFFFAOYSA-N

Compound name

2-(1-hydroxy-4-phenylcyclohexyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 429
Patents: 262.1569 Da
Monoisotopic Mass: 3.4
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]+	263.16418	163.3
[M+Na]+	285.14612	166.6
[M-H]-	261.14962	166.3
[M+NH4]+	280.19072	179.9
[M+K]+	301.12006	163.5
[M+H-H2O]+	245.15416	157.0
[M+HCOO]-	307.15510	178.5
[M+CH3COO]-	321.17075	191.8
[M+Na-2H]-	283.13157	164.4
[M]+	262.15635	158.2
[M]-	262.15745	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe