CID 622329

1,4-naphthalenedione, 2-(phenylthio)-

Structural Information

Molecular Formula

C₁₆H₁₀O₂S

SMILES

C1=CC=C(C=C1)SC2=CC(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C16H10O2S/c17-14-10-15(19-11-6-2-1-3-7-11)16(18)13-9-5-4-8-12(13)14/h1-10H

InChIKey

YRZIOOUBKJSECZ-UHFFFAOYSA-N

Compound name

2-phenylsulfanylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 6
Patents: 266.04016 Da
Monoisotopic Mass: 3.6
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]+	267.04744	156.1
[M+Na]+	289.02938	165.8
[M-H]-	265.03288	164.2
[M+NH4]+	284.07398	174.3
[M+K]+	305.00332	160.2
[M+H-H2O]+	249.03742	149.0
[M+HCOO]-	311.03836	174.1
[M+CH3COO]-	325.05401	169.0
[M+Na-2H]-	287.01483	160.7
[M]+	266.03961	158.2
[M]-	266.04071	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe