CID 129628135

Ibuprofen al

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

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

InChI

InChI=1S/C14H18O3/c1-10(2)8-11-4-6-12(7-5-11)14(3,9-15)13(16)17/h4-7,9-10H,8H2,1-3H3,(H,16,17)

InChIKey

DHKUZSQCCKROIQ-UHFFFAOYSA-N

Compound name

2-methyl-2-[4-(2-methylpropyl)phenyl]-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.1256 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]+	235.132876	153.2
[M+Na]+	257.114818	159.4
[M-H]-	233.118324	155.3
[M+NH4]+	252.159423	170.4
[M+K]+	273.088758	157.2
[M+H-H2O]+	217.122860	147.7
[M+HCOO]-	279.123801	172.1
[M+CH3COO]-	293.139451	191.3
[M+Na-2H]-	255.100266	156.0
[M]+	234.12505142	154.7
[M]-	234.12614858	154.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.