CID 15497666

777-93-5

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

InChI=1S/C12H16O2/c1-10-6-8-11(9-7-10)4-2-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14)

InChIKey

UYONRHRQXUQJJZ-UHFFFAOYSA-N

Compound name

5-(4-methylphenyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 201
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	143.3
[M+Na]+	215.10426	149.9
[M-H]-	191.10776	145.4
[M+NH4]+	210.14886	162.3
[M+K]+	231.07820	147.3
[M+H-H2O]+	175.11230	137.5
[M+HCOO]-	237.11324	165.0
[M+CH3COO]-	251.12889	182.9
[M+Na-2H]-	213.08971	147.5
[M]+	192.11449	144.3
[M]-	192.11559	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe