CID 9834277

3-(4-isobutylphenyl)propanoic acid

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)

InChIKey

DYNVRFFVBZVRND-UHFFFAOYSA-N

Compound name

3-[4-(2-methylpropyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 587
Patents: 206.13068 Da
Monoisotopic Mass: 3.3
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

literature stripe

Patent stripe

patents stripe