CID 39872

5-butoxy-m-tolylacetic acid

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCCCOC1=CC(=CC(=C1)CC(=O)O)C

InChI

InChI=1S/C13H18O3/c1-3-4-5-16-12-7-10(2)6-11(8-12)9-13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15)

InChIKey

PGXJZASUGQVGNJ-UHFFFAOYSA-N

Compound name

2-(3-butoxy-5-methylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 222.1256 Da
Monoisotopic Mass: 3.0
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]+	223.132876	150.3
[M+Na]+	245.114818	157.3
[M-H]-	221.118324	152.5
[M+NH4]+	240.159423	168.3
[M+K]+	261.088758	155.1
[M+H-H2O]+	205.122860	144.3
[M+HCOO]-	267.123801	171.9
[M+CH3COO]-	281.139451	189.1
[M+Na-2H]-	243.100266	153.3
[M]+	222.12505142	153.6
[M]-	222.12614858	153.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.