CID 163313

Ibuverine

Structural Information

Molecular Formula

C₁₈H₂₆O₃

SMILES

CC(C)COC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O

InChI

InChI=1S/C18H26O3/c1-14(2)13-21-17(19)18(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,14,16,20H,4,7-8,11-13H2,1-2H3

InChIKey

ARZBHIWSBXERKM-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 33
Patents: 290.1882 Da
Monoisotopic Mass: 4.7
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]+	291.195476	171.0
[M+Na]+	313.177418	172.4
[M-H]-	289.180924	174.5
[M+NH4]+	308.222023	185.0
[M+K]+	329.151358	169.9
[M+H-H2O]+	273.185460	163.8
[M+HCOO]-	335.186401	185.5
[M+CH3COO]-	349.202051	199.2
[M+Na-2H]-	311.162866	172.0
[M]+	290.18765142	167.2
[M]-	290.18874858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe