CID 268014

Nsc108029

Structural Information

Molecular Formula

C₁₆H₁₀O₃S

SMILES

C1=CC=C(C=C1)SC2=C(C3=CC=CC=C3C(=O)C2=O)O

InChI

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

InChIKey

GVWFPVOPAZNSSL-UHFFFAOYSA-N

Compound name

4-hydroxy-3-phenylsulfanylnaphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 282.03506 Da
Monoisotopic Mass: 3.1
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

No patent data available for this compound.