CID 4632

Oxybenzone

Structural Information

Molecular Formula

C₁₄H₁₂O₃

SMILES

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

InChI

InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

InChIKey

DXGLGDHPHMLXJC-UHFFFAOYSA-N

Compound name

(2-hydroxy-4-methoxyphenyl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 729
References: 90950
Patents: 228.07864 Da
Monoisotopic Mass: 3.6
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]+	229.08592	149.6
[M+Na]+	251.06786	164.1
[M+NH4]+	246.11246	157.8
[M+K]+	267.04180	157.3
[M-H]-	227.07136	153.4
[M+Na-2H]-	249.05331	158.5
[M]+	228.07809	152.7
[M]-	228.07919	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe