CID 101052734

1,2,5-trithiepin-3,4,6,7-tetracarbonitrile

Structural Information

Molecular Formula
C8N4S3
SMILES
C(#N)C1=C(SSC(=C(S1)C#N)C#N)C#N
InChI
InChI=1S/C8N4S3/c9-1-5-7(3-11)14-15-8(4-12)6(2-10)13-5
InChIKey
FJXLAYHHKGJKHQ-UHFFFAOYSA-N
Compound name
1,2,5-trithiepine-3,4,6,7-tetracarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.92851 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.93579 187.7
[M+Na]+ 270.91773 189.4
[M+NH4]+ 265.96233 186.7
[M+K]+ 286.89167 184.5
[M-H]- 246.92123 183.2
[M+Na-2H]- 268.90318 185.2
[M]+ 247.92796 186.3
[M]- 247.92906 186.3
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.