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 168.7
[M+Na]+ 270.91773 173.6
[M-H]- 246.92123 173.8
[M+NH4]+ 265.96233 172.6
[M+K]+ 286.89167 174.1
[M+H-H2O]+ 230.92577 161.7
[M+HCOO]- 292.92671 167.5
[M+CH3COO]- 306.94236 169.4
[M+Na-2H]- 268.90318 165.4
[M]+ 247.92796 164.2
[M]- 247.92906 164.2
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.