CID 27145

15234-85-2

Structural Information

Molecular Formula

C₁₆H₂₄O₃

SMILES

CCCCCCCCC1=CC=C(C=C1)OCC(=O)O

InChI

InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)19-13-16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18)

InChIKey

DWUYSEMDJQMICY-UHFFFAOYSA-N

Compound name

2-(4-octylphenoxy)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 264.17255 Da
Monoisotopic Mass: 5.5
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]+	265.179826	165.0
[M+Na]+	287.161768	169.8
[M-H]-	263.165274	166.2
[M+NH4]+	282.206373	180.9
[M+K]+	303.135708	166.7
[M+H-H2O]+	247.169810	158.1
[M+HCOO]-	309.170751	185.5
[M+CH3COO]-	323.186401	196.9
[M+Na-2H]-	285.147216	166.9
[M]+	264.17200142	168.9
[M]-	264.17309858	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe