CID 2876

59147-84-1

Structural Information

Molecular Formula

C₁₃H₁₂O₃S

SMILES

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

InChI

InChI=1S/C13H12O3S/c1-8-11(15)9-4-2-3-5-10(9)12(16)13(8)17-7-6-14/h2-5,14H,6-7H2,1H3

InChIKey

MZIOEPIEDDJOPP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 15
Patents: 248.05072 Da
Monoisotopic Mass: 1.4
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]+	249.05800	153.0
[M+Na]+	271.03994	166.2
[M+NH4]+	266.08454	161.5
[M+K]+	287.01388	157.3
[M-H]-	247.04344	155.1
[M+Na-2H]-	269.02539	157.6
[M]+	248.05017	155.9
[M]-	248.05127	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe