CID 78304

4547-57-3

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

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

InChI

InChI=1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)

InChIKey

KLJMYYFCWBVKEE-UHFFFAOYSA-N

Compound name

2-(4-butoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 323
Patents: 208.10994 Da
Monoisotopic Mass: 2.8
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]+	209.11722	146.7
[M+Na]+	231.09916	158.2
[M+NH4]+	226.14376	154.0
[M+K]+	247.07310	152.2
[M-H]-	207.10266	147.6
[M+Na-2H]-	229.08461	152.1
[M]+	208.10939	148.4
[M]-	208.11049	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe