CID 71312639

5,10-dioxo-2,3,5a,6,7,8,9,9a-octahydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

Structural Information

Molecular Formula
C14H12N2O2S2
SMILES
C1CCC2C(C1)C(=O)C3=C(C2=O)SC(C(S3)C#N)C#N
InChI
InChI=1S/C14H12N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h7-10H,1-4H2
InChIKey
GQCVEHRMAKGNMH-UHFFFAOYSA-N
Compound name
5,10-dioxo-2,3,5a,6,7,8,9,9a-octahydrobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.03403 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.041306 179.5
[M+Na]+ 327.023248 190.9
[M-H]- 303.026754 185.0
[M+NH4]+ 322.067853 192.3
[M+K]+ 342.997188 183.1
[M+H-H2O]+ 287.031290 167.2
[M+HCOO]- 349.032231 179.8
[M+CH3COO]- 363.047881 185.5
[M+Na-2H]- 325.008696 178.4
[M]+ 304.03348142 171.1
[M]- 304.03457858 171.1
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.