CID 562967

64451-76-9

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-4-9(2)11-5-7-12(8-6-11)10(3)13(14)15/h5-10H,4H2,1-3H3,(H,14,15)

InChIKey

OWMZINYEXURWLF-UHFFFAOYSA-N

Compound name

2-(4-butan-2-ylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 206.13068 Da
Monoisotopic Mass: 3.6
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	147.8
[M+Na]+	229.11990	153.6
[M-H]-	205.12340	149.9
[M+NH4]+	224.16450	166.1
[M+K]+	245.09384	151.7
[M+H-H2O]+	189.12794	142.2
[M+HCOO]-	251.12888	167.3
[M+CH3COO]-	265.14453	187.7
[M+Na-2H]-	227.10535	149.0
[M]+	206.13013	148.0
[M]-	206.13123	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe