CID 462621

Chembl88236

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S₂

SMILES

C1=CN=CC=C1C(=O)OCC2=CC=C(SS2)CO

InChI

InChI=1S/C12H11NO3S2/c14-7-10-1-2-11(18-17-10)8-16-12(15)9-3-5-13-6-4-9/h1-6,14H,7-8H2

InChIKey

HLGFCXOURMMKAA-UHFFFAOYSA-N

Compound name

[6-(hydroxymethyl)dithiin-3-yl]methyl pyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 281.01804 Da
Monoisotopic Mass: 0.9
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]+	282.02532	157.5
[M+Na]+	304.00726	164.5
[M-H]-	280.01076	161.0
[M+NH4]+	299.05186	171.7
[M+K]+	319.98120	159.2
[M+H-H2O]+	264.01530	150.3
[M+HCOO]-	326.01624	167.6
[M+CH3COO]-	340.03189	191.5
[M+Na-2H]-	301.99271	158.9
[M]+	281.01749	159.3
[M]-	281.01859	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe