CID 263529

Nsc98019

Structural Information

Molecular Formula

C₁₇H₁₂O₃

SMILES

C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O

InChI

InChI=1S/C17H12O3/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-11-6-2-1-3-7-11/h1-9,18H,10H2

InChIKey

KFSLLTMYOUXBKS-UHFFFAOYSA-N

Compound name

3-benzyl-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 264.07864 Da
Monoisotopic Mass: 2.8
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]+	265.08592	158.3
[M+Na]+	287.06786	174.4
[M+NH4]+	282.11246	167.2
[M+K]+	303.04180	166.0
[M-H]-	263.07136	163.2
[M+Na-2H]-	285.05331	166.9
[M]+	264.07809	162.1
[M]-	264.07919	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe