CID 462622

Chembl90613

Structural Information

Molecular Formula

C₁₂H₁₆O₃S₂

SMILES

C1CCC(C1)C(=O)OCC2=CC=C(SS2)CO

InChI

InChI=1S/C12H16O3S2/c13-7-10-5-6-11(17-16-10)8-15-12(14)9-3-1-2-4-9/h5-6,9,13H,1-4,7-8H2

InChIKey

LXFIHIBDZOLIKD-UHFFFAOYSA-N

Compound name

[6-(hydroxymethyl)dithiin-3-yl]methyl cyclopentanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 272.05408 Da
Monoisotopic Mass: 1.8
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]+	273.06136	160.6
[M+Na]+	295.04330	165.8
[M-H]-	271.04680	165.0
[M+NH4]+	290.08790	178.4
[M+K]+	311.01724	161.8
[M+H-H2O]+	255.05134	155.0
[M+HCOO]-	317.05228	169.9
[M+CH3COO]-	331.06793	189.5
[M+Na-2H]-	293.02875	157.8
[M]+	272.05353	160.6
[M]-	272.05463	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe