CID 6435287

Fumaric acid, 1,4-dithio-, s,s-diphenyl ester

Structural Information

Molecular Formula

C₁₆H₁₂O₂S₂

SMILES

C1=CC=C(C=C1)SC(=O)/C=C\C(=O)SC2=CC=CC=C2

InChI

InChI=1S/C16H12O2S2/c17-15(19-13-7-3-1-4-8-13)11-12-16(18)20-14-9-5-2-6-10-14/h1-12H/b12-11-

InChIKey

DZJTZPMLSGHBGG-QXMHVHEDSA-N

Compound name

1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.02786 Da
Monoisotopic Mass: 4.4
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]+	301.035136	167.1
[M+Na]+	323.017078	173.6
[M-H]-	299.020584	173.0
[M+NH4]+	318.061683	182.4
[M+K]+	338.991018	167.1
[M+H-H2O]+	283.025120	159.8
[M+HCOO]-	345.026061	179.1
[M+CH3COO]-	359.041711	197.5
[M+Na-2H]-	321.002526	167.1
[M]+	300.02731142	169.1
[M]-	300.02840858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.