CID 22089465

4bzo3p

Structural Information

Molecular Formula

C₂₀H₂₄O₂

SMILES

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

InChI

InChI=1S/C20H24O2/c1-3-5-7-17-8-12-18(13-9-17)20(21)22-19-14-10-16(6-4-2)11-15-19/h8-15H,3-7H2,1-2H3

InChIKey

BXAPORAWUJSSPO-UHFFFAOYSA-N

Compound name

(4-propylphenyl) 4-butylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 296.17764 Da
Monoisotopic Mass: 6.8
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]+	297.18492	173.0
[M+Na]+	319.16686	178.8
[M-H]-	295.17036	179.1
[M+NH4]+	314.21146	188.3
[M+K]+	335.14080	174.6
[M+H-H2O]+	279.17490	164.7
[M+HCOO]-	341.17584	195.0
[M+CH3COO]-	355.19149	205.7
[M+Na-2H]-	317.15231	175.1
[M]+	296.17709	176.4
[M]-	296.17819	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe