CID 90524

5,6-dihydro-1,4-dithiin-2,3-dicarbonitrile

Structural Information

Molecular Formula
C6H4N2S2
SMILES
C1CSC(=C(S1)C#N)C#N
InChI
InChI=1S/C6H4N2S2/c7-3-5-6(4-8)10-2-1-9-5/h1-2H2
InChIKey
FBSVHCGELQWERO-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-dithiine-5,6-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

167.9816 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.98888 153.0
[M+Na]+ 190.97082 163.8
[M-H]- 166.97432 158.6
[M+NH4]+ 186.01542 167.7
[M+K]+ 206.94476 161.2
[M+H-H2O]+ 150.97886 139.5
[M+HCOO]- 212.97980 157.8
[M+CH3COO]- 226.99545 161.2
[M+Na-2H]- 188.95627 153.0
[M]+ 167.98105 145.4
[M]- 167.98215 145.4
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