CID 462628

Chembl88252

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S₂

SMILES

C1=CC(=CN=C1)OCC2=CC=C(SS2)CO

InChI

InChI=1S/C11H11NO2S2/c13-7-10-3-4-11(16-15-10)8-14-9-2-1-5-12-6-9/h1-6,13H,7-8H2

InChIKey

KLXHPOSJCJDORO-UHFFFAOYSA-N

Compound name

[6-(pyridin-3-yloxymethyl)dithiin-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 253.02312 Da
Monoisotopic Mass: 1.0
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]+	254.03040	149.5
[M+Na]+	276.01234	157.3
[M-H]-	252.01584	153.1
[M+NH4]+	271.05694	165.1
[M+K]+	291.98628	151.8
[M+H-H2O]+	236.02038	142.6
[M+HCOO]-	298.02132	160.7
[M+CH3COO]-	312.03697	160.7
[M+Na-2H]-	273.99779	152.1
[M]+	253.02257	151.0
[M]-	253.02367	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe