CID 9881226

Biir-777

Structural Information

Molecular Formula
C10H9NO2S2
SMILES
CN1CC2=C3C(=CC=C2)SC=C3S1(=O)=O
InChI
InChI=1S/C10H9NO2S2/c1-11-5-7-3-2-4-8-10(7)9(6-14-8)15(11,12)13/h2-4,6H,5H2,1H3
InChIKey
LXCZDBXPJLYJOF-UHFFFAOYSA-N
Compound name
6-methyl-2,5lambda6-dithia-6-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

239.00748 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.014756 144.9
[M+Na]+ 261.996698 158.1
[M-H]- 238.000204 149.2
[M+NH4]+ 257.041303 168.8
[M+K]+ 277.970638 153.4
[M+H-H2O]+ 222.004740 140.9
[M+HCOO]- 284.005681 157.3
[M+CH3COO]- 298.021331 158.9
[M+Na-2H]- 259.982146 150.6
[M]+ 239.00693142 151.5
[M]- 239.00802858 151.5
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

patents stripe