CID 141136

Dibenzotetrathiafulvalene

Structural Information

Molecular Formula
C14H8S4
SMILES
C1=CC=C2C(=C1)SC(=C3SC4=CC=CC=C4S3)S2
InChI
InChI=1S/C14H8S4/c1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14/h1-8H
InChIKey
OVIRUXIWCFZJQC-UHFFFAOYSA-N
Compound name
2-(1,3-benzodithiol-2-ylidene)-1,3-benzodithiole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

285
Patents

303.9509 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.95818 165.8
[M+Na]+ 326.94012 178.4
[M-H]- 302.94362 172.8
[M+NH4]+ 321.98472 187.2
[M+K]+ 342.91406 170.2
[M+H-H2O]+ 286.94816 164.1
[M+HCOO]- 348.94910 168.5
[M+CH3COO]- 362.96475 177.0
[M+Na-2H]- 324.92557 166.8
[M]+ 303.95035 165.4
[M]- 303.95145 165.4
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