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 174.4
[M+Na]+ 566.90328 175.3
[M+NH4]+ 561.94788 174.0
[M+K]+ 582.87722 172.2
[M-H]- 542.90678 171.7
[M+Na-2H]- 564.88873 173.1
[M]+ 543.91351 173.7
[M]- 543.91461 173.7
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

patents stripe