CID 5081860

1-methoxythianthrene

Structural Information

Molecular Formula

C₁₃H₁₀OS₂

SMILES

COC1=C2C(=CC=C1)SC3=CC=CC=C3S2

InChI

InChI=1S/C13H10OS2/c1-14-9-5-4-8-12-13(9)16-11-7-3-2-6-10(11)15-12/h2-8H,1H3

InChIKey

GOBVYINQRVPRKX-UHFFFAOYSA-N

Compound name

1-methoxythianthrene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 246.0173 Da
Monoisotopic Mass: 4.1
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]+	247.02458	144.6
[M+Na]+	269.00652	159.8
[M+NH4]+	264.05112	156.8
[M+K]+	284.98046	147.3
[M-H]-	245.01002	150.1
[M+Na-2H]-	266.99197	152.5
[M]+	246.01675	149.7
[M]-	246.01785	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe