CID 462612

Chembl88941

Structural Information

Molecular Formula

C₁₄H₁₆O₄S₂

SMILES

C1CC1C(=O)OCC2=CC=C(SS2)COC(=O)C3CC3

InChI

InChI=1S/C14H16O4S2/c15-13(9-1-2-9)17-7-11-5-6-12(20-19-11)8-18-14(16)10-3-4-10/h5-6,9-10H,1-4,7-8H2

InChIKey

QCFJGBMAXAVITL-UHFFFAOYSA-N

Compound name

[6-(cyclopropanecarbonyloxymethyl)dithiin-3-yl]methyl cyclopropanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 312.049 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]+	313.05628	162.1
[M+Na]+	335.03822	166.6
[M-H]-	311.04172	169.9
[M+NH4]+	330.08282	166.3
[M+K]+	351.01216	164.0
[M+H-H2O]+	295.04626	155.4
[M+HCOO]-	357.04720	171.6
[M+CH3COO]-	371.06285	209.4
[M+Na-2H]-	333.02367	160.1
[M]+	312.04845	168.8
[M]-	312.04955	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe