CID 6477217

Schembl17250105

Structural Information

Molecular Formula

C₁₆H₁₀O₃S

SMILES

C1=CC=C(C=C1)SC2=CC(=O)C3=C(C2=O)C=CC=C3O

InChI

InChI=1S/C16H10O3S/c17-12-8-4-7-11-15(12)13(18)9-14(16(11)19)20-10-5-2-1-3-6-10/h1-9,17H

InChIKey

ZOFIFCFTMYSKTA-UHFFFAOYSA-N

Compound name

5-hydroxy-2-phenylsulfanylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 282.03506 Da
Monoisotopic Mass: 3.9
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]+	283.04234	159.5
[M+Na]+	305.02428	169.3
[M-H]-	281.02778	166.5
[M+NH4]+	300.06888	176.5
[M+K]+	320.99822	163.5
[M+H-H2O]+	265.03232	152.7
[M+HCOO]-	327.03326	176.1
[M+CH3COO]-	341.04891	171.8
[M+Na-2H]-	303.00973	163.2
[M]+	282.03451	161.6
[M]-	282.03561	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe