CID 212512

24393-20-2

Structural Information

Molecular Formula

C₁₀H₁₂OS₂

SMILES

C1CSC(SC1)C2=CC(=CC=C2)O

InChI

InChI=1S/C10H12OS2/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1,3-4,7,10-11H,2,5-6H2

InChIKey

BXVWCHBJOLQVSZ-UHFFFAOYSA-N

Compound name

3-(1,3-dithian-2-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 212.03296 Da
Monoisotopic Mass: 2.9
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]+	213.04024	140.6
[M+Na]+	235.02218	146.9
[M-H]-	211.02568	145.2
[M+NH4]+	230.06678	159.1
[M+K]+	250.99612	141.9
[M+H-H2O]+	195.03022	134.9
[M+HCOO]-	257.03116	150.2
[M+CH3COO]-	271.04681	152.0
[M+Na-2H]-	233.00763	141.8
[M]+	212.03241	137.4
[M]-	212.03351	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe