CID 64412

2,6-dithia-1,3,7-triazaadamantane, 2,2,6,6-tetraoxide

Structural Information

Molecular Formula
C5H9N3O4S2
SMILES
C1C2CN3CN(S2(=O)=O)CN1S3(=O)=O
InChI
InChI=1S/C5H9N3O4S2/c9-13(10)5-1-6-3-8(13)4-7(2-5)14(6,11)12/h5H,1-4H2
InChIKey
MRMOEWPKPSKSDA-UHFFFAOYSA-N
Compound name
2lambda6,6lambda6-dithia-1,3,5-triazatricyclo[3.3.1.13,7]decane 2,2,6,6-tetraoxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.00345 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.01073 140.8
[M+Na]+ 261.99267 148.2
[M-H]- 237.99617 132.0
[M+NH4]+ 257.03727 163.7
[M+K]+ 277.96661 147.1
[M+H-H2O]+ 222.00071 136.6
[M+HCOO]- 284.00165 138.3
[M+CH3COO]- 298.01730 149.8
[M+Na-2H]- 259.97812 155.3
[M]+ 239.00290 148.7
[M]- 239.00400 148.7
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.