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
8
Annotation Hits

733
References

95922
Patents

228.07864 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08592 148.4
[M+Na]+ 251.06786 156.3
[M-H]- 227.07136 154.3
[M+NH4]+ 246.11246 165.7
[M+K]+ 267.04180 153.2
[M+H-H2O]+ 211.07590 141.5
[M+HCOO]- 273.07684 171.2
[M+CH3COO]- 287.09249 187.9
[M+Na-2H]- 249.05331 153.5
[M]+ 228.07809 149.4
[M]- 228.07919 149.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe