CID 5278217

Methyl 1,4-dihydro-2,3-benzodithiine-6-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₀O₂S₂

SMILES

COC(=O)C1=CC2=C(CSSC2)C=C1

InChI

InChI=1S/C10H10O2S2/c1-12-10(11)7-2-3-8-5-13-14-6-9(8)4-7/h2-4H,5-6H2,1H3

InChIKey

ZMSODKRWEWTKJB-UHFFFAOYSA-N

Compound name

methyl 1,4-dihydro-2,3-benzodithiine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 226.01222 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]+	227.01950	142.9
[M+Na]+	249.00144	150.2
[M-H]-	225.00494	146.7
[M+NH4]+	244.04604	162.7
[M+K]+	264.97538	146.6
[M+H-H2O]+	209.00948	137.6
[M+HCOO]-	271.01042	153.0
[M+CH3COO]-	285.02607	185.6
[M+Na-2H]-	246.98689	145.6
[M]+	226.01167	144.3
[M]-	226.01277	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe