CID 11060638

2,3,6,7-tetrakis(2-cyanoethylthio)tetrathiafulvalene

Structural Information

Molecular Formula
C18H16N4S8
SMILES
C(CSC1=C(SC(=C2SC(=C(S2)SCCC#N)SCCC#N)S1)SCCC#N)C#N
InChI
InChI=1S/C18H16N4S8/c19-5-1-9-23-13-14(24-10-2-6-20)28-17(27-13)18-29-15(25-11-3-7-21)16(30-18)26-12-4-8-22/h1-4,9-12H2
InChIKey
OFNXHINRTQFOKX-UHFFFAOYSA-N
Compound name
3-[[2-[4,5-bis(2-cyanoethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(2-cyanoethylsulfanyl)-1,3-dithiol-4-yl]sulfanyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

543.91406 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.92134 183.5
[M+Na]+ 566.90328 188.3
[M-H]- 542.90678 187.8
[M+NH4]+ 561.94788 186.0
[M+K]+ 582.87722 187.3
[M+H-H2O]+ 526.91132 178.6
[M+HCOO]- 588.91226 178.0
[M+CH3COO]- 602.92791 182.5
[M+Na-2H]- 564.88873 180.8
[M]+ 543.91351 178.3
[M]- 543.91461 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe