CID 519187

15872-44-3

Structural Information

Molecular Formula

C₁₈H₂₈O₃

SMILES

CCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20)

InChIKey

NEJZHJHZOUISSH-UHFFFAOYSA-N

Compound name

4-undecoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 189
Patents: 292.20386 Da
Monoisotopic Mass: 6.6
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]+	293.21114	173.7
[M+Na]+	315.19308	183.9
[M+NH4]+	310.23768	179.9
[M+K]+	331.16702	176.4
[M-H]-	291.19658	174.2
[M+Na-2H]-	313.17853	177.4
[M]+	292.20331	175.1
[M]-	292.20441	175.1

Literature stripe

literature stripe

Patent stripe

patents stripe