CID 11631236

852369-40-5

Structural Information

Molecular Formula

C₂₀H₂₂O₄

SMILES

CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2/C(=C\OC)/C(=O)OC

InChI

InChI=1S/C20H22O4/c1-14-9-10-15(2)19(11-14)24-12-16-7-5-6-8-17(16)18(13-22-3)20(21)23-4/h5-11,13H,12H2,1-4H3/b18-13+

InChIKey

DYFHTHIEAZGGDF-QGOAFFKASA-N

Compound name

methyl (E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 326.1518 Da
Monoisotopic Mass: 4.2
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]+	327.159076	177.4
[M+Na]+	349.141018	184.0
[M-H]-	325.144524	184.1
[M+NH4]+	344.185623	191.6
[M+K]+	365.114958	181.1
[M+H-H2O]+	309.149060	169.1
[M+HCOO]-	371.150001	199.0
[M+CH3COO]-	385.165651	210.4
[M+Na-2H]-	347.126466	177.8
[M]+	326.15125142	182.7
[M]-	326.15234858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe