CID 11499530

1-oxo ibuprofen

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

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

InChI

InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16)

InChIKey

RCINGEKPKJQCMO-UHFFFAOYSA-N

Compound name

2-[4-(2-methylpropanoyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 59
Patents: 220.10994 Da
Monoisotopic Mass: 2.7
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]+	221.117216	149.0
[M+Na]+	243.099158	154.7
[M-H]-	219.102664	151.2
[M+NH4]+	238.143763	166.5
[M+K]+	259.073098	153.4
[M+H-H2O]+	203.107200	143.3
[M+HCOO]-	265.108141	167.9
[M+CH3COO]-	279.123791	189.8
[M+Na-2H]-	241.084606	149.1
[M]+	220.10939142	149.3
[M]-	220.11048858	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe