CID 462640

Chembl86969

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S₂

SMILES

C1=CC(=O)N(C=C1)CC2=CC=C(SS2)CO

InChI

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

InChIKey

VTWGQHVERVUMKT-UHFFFAOYSA-N

Compound name

1-[[6-(hydroxymethyl)dithiin-3-yl]methyl]pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 253.02312 Da
Monoisotopic Mass: 0.6
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	149.6
[M+Na]+	276.01234	158.5
[M-H]-	252.01584	153.7
[M+NH4]+	271.05694	165.5
[M+K]+	291.98628	152.3
[M+H-H2O]+	236.02038	142.9
[M+HCOO]-	298.02132	160.8
[M+CH3COO]-	312.03697	161.1
[M+Na-2H]-	273.99779	151.5
[M]+	253.02257	150.8
[M]-	253.02367	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe