CID 7638

Monobenzone

Structural Information

Molecular Formula

C₁₃H₁₂O₂

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)O

InChI

InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2

InChIKey

VYQNWZOUAUKGHI-UHFFFAOYSA-N

Compound name

4-phenylmethoxyphenol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 102
References: 46124
Patents: 200.08372 Da
Monoisotopic Mass: 3.4
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]+	201.09100	141.9
[M+Na]+	223.07294	149.4
[M-H]-	199.07644	147.4
[M+NH4]+	218.11754	160.2
[M+K]+	239.04688	146.0
[M+H-H2O]+	183.08098	135.1
[M+HCOO]-	245.08192	165.6
[M+CH3COO]-	259.09757	181.6
[M+Na-2H]-	221.05839	149.4
[M]+	200.08317	142.0
[M]-	200.08427	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe