CID 3016539

50649-56-4

Structural Information

Molecular Formula

C₂₆H₃₆O₃

SMILES

CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCCCC

InChI

InChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3

InChIKey

BDTRDPSFINNZRW-UHFFFAOYSA-N

Compound name

(4-pentylphenyl) 4-octoxybenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 36
Patents: 396.26645 Da
Monoisotopic Mass: 9.1
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]+	397.273726	203.9
[M+Na]+	419.255668	206.9
[M-H]-	395.259174	208.7
[M+NH4]+	414.300273	214.8
[M+K]+	435.229608	201.8
[M+H-H2O]+	379.263710	194.0
[M+HCOO]-	441.264651	223.9
[M+CH3COO]-	455.280301	225.3
[M+Na-2H]-	417.241116	202.6
[M]+	396.26590142	210.7
[M]-	396.26699858	210.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe