CID 380418

Nsc665941

Structural Information

Molecular Formula
C9H12N2O6S2
SMILES
C1COS(=O)(=O)C(S(=O)(=O)O1)(CCC#N)CCC#N
InChI
InChI=1S/C9H12N2O6S2/c10-5-1-3-9(4-2-6-11)18(12,13)16-7-8-17-19(9,14)15/h1-4,7-8H2
InChIKey
HSZVOGXIKJCWSL-UHFFFAOYSA-N
Compound name
3-[3-(2-cyanoethyl)-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepan-3-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.01367 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02095 168.7
[M+Na]+ 331.00289 177.7
[M-H]- 307.00639 174.8
[M+NH4]+ 326.04749 180.1
[M+K]+ 346.97683 178.4
[M+H-H2O]+ 291.01093 156.1
[M+HCOO]- 353.01187 172.0
[M+CH3COO]- 367.02752 222.8
[M+Na-2H]- 328.98834 171.8
[M]+ 308.01312 164.0
[M]- 308.01422 164.0
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.