CID 53435548

Methyl 4-nonyloxybenzoate

Structural Information

Molecular Formula

C₁₇H₂₆O₃

SMILES

CCCCCCCCCOC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-14-20-16-12-10-15(11-13-16)17(18)19-2/h10-13H,3-9,14H2,1-2H3

InChIKey

OYWJJVYVAIBTQS-UHFFFAOYSA-N

Compound name

methyl 4-nonoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 278.1882 Da
Monoisotopic Mass: 5.8
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]+	279.195476	169.4
[M+Na]+	301.177418	174.3
[M-H]-	277.180924	171.9
[M+NH4]+	296.222023	185.6
[M+K]+	317.151358	171.9
[M+H-H2O]+	261.185460	162.1
[M+HCOO]-	323.186401	191.2
[M+CH3COO]-	337.202051	201.8
[M+Na-2H]-	299.162866	171.3
[M]+	278.18765142	175.5
[M]-	278.18874858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe