CID 462609

Chembl88452

Structural Information

Molecular Formula

C₁₀H₁₂O₄S₂

SMILES

CC(=O)OCC1=CC=C(SS1)COC(=O)C

InChI

InChI=1S/C10H12O4S2/c1-7(11)13-5-9-3-4-10(16-15-9)6-14-8(2)12/h3-4H,5-6H2,1-2H3

InChIKey

NCJDMLLBEGECLE-UHFFFAOYSA-N

Compound name

[6-(acetyloxymethyl)dithiin-3-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 260.0177 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]+	261.02498	154.2
[M+Na]+	283.00692	160.4
[M-H]-	259.01042	157.2
[M+NH4]+	278.05152	171.3
[M+K]+	298.98086	157.6
[M+H-H2O]+	243.01496	147.9
[M+HCOO]-	305.01590	165.0
[M+CH3COO]-	319.03155	191.0
[M+Na-2H]-	280.99237	153.2
[M]+	260.01715	159.2
[M]-	260.01825	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe