CID 25271764

Avobenzone impurity 4

Structural Information

Molecular Formula

C₂₀H₂₂O₃

SMILES

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

InChI

InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-13,22H,1-4H3

InChIKey

SIRCRVODCZYQAV-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 310.1569 Da
Monoisotopic Mass: 5.3
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]+	311.164176	174.2
[M+Na]+	333.146118	180.0
[M-H]-	309.149624	179.4
[M+NH4]+	328.190723	188.2
[M+K]+	349.120058	176.1
[M+H-H2O]+	293.154160	167.0
[M+HCOO]-	355.155101	192.5
[M+CH3COO]-	369.170751	205.0
[M+Na-2H]-	331.131566	175.7
[M]+	310.15635142	175.4
[M]-	310.15744858	175.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe