CID 3015994

(4-butoxyphenoxy)acetic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

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

InChI

InChI=1S/C12H16O4/c1-2-3-8-15-10-4-6-11(7-5-10)16-9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)

InChIKey

CKROMSAARMUYAQ-UHFFFAOYSA-N

Compound name

2-(4-butoxyphenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 224.10486 Da
Monoisotopic Mass: 2.5
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]+	225.112136	149.3
[M+Na]+	247.094078	155.7
[M-H]-	223.097584	151.3
[M+NH4]+	242.138683	166.8
[M+K]+	263.068018	154.2
[M+H-H2O]+	207.102120	142.9
[M+HCOO]-	269.103061	171.4
[M+CH3COO]-	283.118711	187.0
[M+Na-2H]-	245.079526	153.5
[M]+	224.10431142	153.2
[M]-	224.10540858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe