CID 462635

Chembl88773

Structural Information

Molecular Formula

C₁₄H₁₂O₂S₂

SMILES

C#CC1=CC(=CC=C1)OCC2=CC=C(SS2)CO

InChI

InChI=1S/C14H12O2S2/c1-2-11-4-3-5-12(8-11)16-10-14-7-6-13(9-15)17-18-14/h1,3-8,15H,9-10H2

InChIKey

NOSMQAIZKOCFME-UHFFFAOYSA-N

Compound name

[6-[(3-ethynylphenoxy)methyl]dithiin-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 276.02786 Da
Monoisotopic Mass: 2.3
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]+	277.03514	166.3
[M+Na]+	299.01708	177.0
[M-H]-	275.02058	170.5
[M+NH4]+	294.06168	181.1
[M+K]+	314.99102	169.9
[M+H-H2O]+	259.02512	154.6
[M+HCOO]-	321.02606	173.0
[M+CH3COO]-	335.04171	175.8
[M+Na-2H]-	297.00253	165.9
[M]+	276.02731	163.0
[M]-	276.02841	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe