CID 118857

Benzoic acid, 4-butyl-, 4-methoxyphenyl ester

Structural Information

Molecular Formula

C₁₈H₂₀O₃

SMILES

CCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OC

InChI

InChI=1S/C18H20O3/c1-3-4-5-14-6-8-15(9-7-14)18(19)21-17-12-10-16(20-2)11-13-17/h6-13H,3-5H2,1-2H3

InChIKey

BISLKTRYMAGJLH-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl) 4-butylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 284.14124 Da
Monoisotopic Mass: 5.2
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]+	285.148516	167.0
[M+Na]+	307.130458	173.6
[M-H]-	283.133964	173.5
[M+NH4]+	302.175063	182.7
[M+K]+	323.104398	170.5
[M+H-H2O]+	267.138500	158.9
[M+HCOO]-	329.139441	189.9
[M+CH3COO]-	343.155091	201.7
[M+Na-2H]-	305.115906	170.2
[M]+	284.14069142	171.1
[M]-	284.14178858	171.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe