CID 490355

Schembl14765018

Structural Information

Molecular Formula

C₁₇H₁₁ClO₃

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC3=CC=C(C=C3)Cl)O

InChI

InChI=1S/C17H11ClO3/c18-11-7-5-10(6-8-11)9-14-15(19)12-3-1-2-4-13(12)16(20)17(14)21/h1-8,19H,9H2

InChIKey

XPNDGLZCLSCASE-UHFFFAOYSA-N

Compound name

3-[(4-chlorophenyl)methyl]-4-hydroxynaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 298.03967 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]+	299.04695	163.6
[M+Na]+	321.02889	174.6
[M-H]-	297.03239	170.6
[M+NH4]+	316.07349	180.5
[M+K]+	337.00283	167.9
[M+H-H2O]+	281.03693	157.1
[M+HCOO]-	343.03787	180.2
[M+CH3COO]-	357.05352	200.8
[M+Na-2H]-	319.01434	167.8
[M]+	298.03912	166.4
[M]-	298.04022	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe