CID 23456915

3-(4-isobutylphenyl)pentanoic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

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

InChI

InChI=1S/C15H22O2/c1-4-13(10-15(16)17)14-7-5-12(6-8-14)9-11(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,16,17)

InChIKey

ANCNWCSUQJUYNG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.16199 Da
Monoisotopic Mass: 4.1
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]+	235.169266	157.3
[M+Na]+	257.151208	162.2
[M-H]-	233.154714	159.0
[M+NH4]+	252.195813	174.5
[M+K]+	273.125148	159.8
[M+H-H2O]+	217.159250	151.2
[M+HCOO]-	279.160191	176.0
[M+CH3COO]-	293.175841	193.7
[M+Na-2H]-	255.136656	157.4
[M]+	234.16144142	158.2
[M]-	234.16253858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe