CID 59317407

1071466-57-3

Structural Information

Molecular Formula

C₂₀H₂₂O₄

SMILES

CCC(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C

InChI

InChI=1S/C20H22O4/c1-5-19(22)24-18-12-8-16(9-13-18)20(3,4)15-6-10-17(11-7-15)23-14(2)21/h6-13H,5H2,1-4H3

InChIKey

VWMUCEDXVAQLNS-UHFFFAOYSA-N

Compound name

[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 326.1518 Da
Monoisotopic Mass: 4.7
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]+	327.159076	177.0
[M+Na]+	349.141018	183.1
[M-H]-	325.144524	183.7
[M+NH4]+	344.185623	191.0
[M+K]+	365.114958	180.8
[M+H-H2O]+	309.149060	169.2
[M+HCOO]-	371.150001	197.1
[M+CH3COO]-	385.165651	209.6
[M+Na-2H]-	347.126466	179.1
[M]+	326.15125142	181.5
[M]-	326.15234858	181.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe