CID 3672

Ibuprofen

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

InChIKey

HEFNNWSXXWATRW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 14144
References: 171238
Patents: 206.13068 Da
Monoisotopic Mass: 3.5
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]+	207.13796	148.2
[M+Na]+	229.11990	159.3
[M+NH4]+	224.16450	155.7
[M+K]+	245.09384	154.1
[M-H]-	205.12340	149.1
[M+Na-2H]-	227.10535	153.0
[M]+	206.13013	149.9
[M]-	206.13123	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe