CID 67591703

76487-58-6

Structural Information

Molecular Formula

C₂₀H₂₂O₄

SMILES

COC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)OCCCCC=C

InChI

InChI=1S/C20H22O4/c1-3-4-5-6-15-23-18-9-7-16(8-10-18)20(21)24-19-13-11-17(22-2)12-14-19/h3,7-14H,1,4-6,15H2,2H3

InChIKey

JTAYHXCZBPSPCD-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl) 4-hex-5-enoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 326.1518 Da
Monoisotopic Mass: 5.1
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]+	327.159076	178.1
[M+Na]+	349.141018	183.9
[M-H]-	325.144524	184.2
[M+NH4]+	344.185623	191.8
[M+K]+	365.114958	180.4
[M+H-H2O]+	309.149060	169.3
[M+HCOO]-	371.150001	200.6
[M+CH3COO]-	385.165651	208.9
[M+Na-2H]-	347.126466	180.3
[M]+	326.15125142	183.6
[M]-	326.15234858	183.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe