CID 6435287

Diphenyl dithiolfumarate

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03514 167.1
[M+Na]+ 323.01708 173.6
[M-H]- 299.02058 173.0
[M+NH4]+ 318.06168 182.4
[M+K]+ 338.99102 167.1
[M+H-H2O]+ 283.02512 159.8
[M+HCOO]- 345.02606 179.1
[M+CH3COO]- 359.04171 197.5
[M+Na-2H]- 321.00253 167.1
[M]+ 300.02731 169.1
[M]- 300.02841 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.