CID 12046192

3585-49-7

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCC1=CC=C(C=C1)C(C)C(=O)O

InChI

InChI=1S/C13H18O2/c1-3-4-5-11-6-8-12(9-7-11)10(2)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)

InChIKey

FEFPDZIYEWFQFK-UHFFFAOYSA-N

Compound name

2-(4-butylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 206.13068 Da
Monoisotopic Mass: 3.8
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]+	207.137956	148.0
[M+Na]+	229.119898	154.0
[M-H]-	205.123404	150.0
[M+NH4]+	224.164503	166.4
[M+K]+	245.093838	151.6
[M+H-H2O]+	189.127940	142.2
[M+HCOO]-	251.128881	168.5
[M+CH3COO]-	265.144531	186.8
[M+Na-2H]-	227.105346	150.4
[M]+	206.13013142	148.8
[M]-	206.13122858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe