CID 462644

Chembl89880

Structural Information

Molecular Formula

C₁₂H₁₈O₄S₂

SMILES

CC1(OCC(O1)COCC2=CC=C(SS2)CO)C

InChI

InChI=1S/C12H18O4S2/c1-12(2)15-7-9(16-12)6-14-8-11-4-3-10(5-13)17-18-11/h3-4,9,13H,5-8H2,1-2H3

InChIKey

JAMBTKCEVNFTCY-UHFFFAOYSA-N

Compound name

[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]dithiin-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 290.06464 Da
Monoisotopic Mass: 0.5
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]+	291.07192	160.4
[M+Na]+	313.05386	167.3
[M-H]-	289.05736	166.5
[M+NH4]+	308.09846	177.3
[M+K]+	329.02780	166.2
[M+H-H2O]+	273.06190	156.2
[M+HCOO]-	335.06284	169.6
[M+CH3COO]-	349.07849	193.0
[M+Na-2H]-	311.03931	161.7
[M]+	290.06409	164.8
[M]-	290.06519	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe