CID 13513563

2-(benzenesulfinyl)naphthalene-1,4-dione

Structural Information

Molecular Formula

C₁₆H₁₀O₃S

SMILES

C1=CC=C(C=C1)S(=O)C2=CC(=O)C3=CC=CC=C3C2=O

InChI

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

InChIKey

OEEUXXJAKJYNFE-UHFFFAOYSA-N

Compound name

2-(benzenesulfinyl)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 282.03506 Da
Monoisotopic Mass: 2.4
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]+	283.04234	159.2
[M+Na]+	305.02428	168.5
[M-H]-	281.02778	167.3
[M+NH4]+	300.06888	176.4
[M+K]+	320.99822	163.5
[M+H-H2O]+	265.03232	152.1
[M+HCOO]-	327.03326	176.4
[M+CH3COO]-	341.04891	171.7
[M+Na-2H]-	303.00973	162.8
[M]+	282.03451	161.4
[M]-	282.03561	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe