CID 337519

5,11-dithia-1,7-diazatricyclo[7.3.0.0,3,7]dodecane-2,8-dione

Structural Information

Molecular Formula
C8H10N2O2S2
SMILES
C1C2C(=O)N3CSCC3C(=O)N2CS1
InChI
InChI=1S/C8H10N2O2S2/c11-7-5-1-13-3-9(5)8(12)6-2-14-4-10(6)7/h5-6H,1-4H2
InChIKey
IBBKEOUUWVDDIT-UHFFFAOYSA-N
Compound name
5,11-dithia-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.01837 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.025646 147.7
[M+Na]+ 253.007588 157.4
[M-H]- 229.011094 150.2
[M+NH4]+ 248.052193 169.9
[M+K]+ 268.981528 154.6
[M+H-H2O]+ 213.015630 144.1
[M+HCOO]- 275.016571 155.0
[M+CH3COO]- 289.032221 159.7
[M+Na-2H]- 250.993036 145.9
[M]+ 230.01782142 147.7
[M]- 230.01891858 147.7
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

No patent data available for this compound.