CID 9903359

255906-59-3

Structural Information

Molecular Formula

C₁₄H₁₄O₃S

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)SCCOC

InChI

InChI=1S/C14H14O3S/c1-9-12(15)10-5-3-4-6-11(10)13(16)14(9)18-8-7-17-2/h3-6H,7-8H2,1-2H3

InChIKey

JTCRCMIBIBLUOK-UHFFFAOYSA-N

Compound name

2-(2-methoxyethylsulfanyl)-3-methylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 15
Patents: 262.06638 Da
Monoisotopic Mass: 1.9
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]+	263.07366	154.8
[M+Na]+	285.05560	164.4
[M-H]-	261.05910	159.8
[M+NH4]+	280.10020	173.8
[M+K]+	301.02954	160.5
[M+H-H2O]+	245.06364	148.8
[M+HCOO]-	307.06458	171.9
[M+CH3COO]-	321.08023	197.0
[M+Na-2H]-	283.04105	157.3
[M]+	262.06583	160.7
[M]-	262.06693	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe