CID 15250

Ibufenac

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)

InChIKey

CYWFCPPBTWOZSF-UHFFFAOYSA-N

Compound name

2-[4-(2-methylpropyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 41
References: 16119
Patents: 192.11504 Da
Monoisotopic Mass: 3.1
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]+	193.12232	143.7
[M+Na]+	215.10426	155.4
[M+NH4]+	210.14886	151.5
[M+K]+	231.07820	149.7
[M-H]-	191.10776	144.9
[M+Na-2H]-	213.08971	149.2
[M]+	192.11449	145.6
[M]-	192.11559	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe