CID 329049

Nsc310147

Structural Information

Molecular Formula
C7H3Cl4NO3S
SMILES
C12C3C(C3(C(=O)NS1(=O)=O)Cl)(C(=C2Cl)Cl)Cl
InChI
InChI=1S/C7H3Cl4NO3S/c8-1-2-3-6(10,4(1)9)7(3,11)5(13)12-16(2,14)15/h2-3H,(H,12,13)
InChIKey
XUUFIFMBRBNMQE-UHFFFAOYSA-N
Compound name
2,7,8,9-tetrachloro-5,5-dioxo-5lambda6-thia-4-azatricyclo[4.3.0.02,9]non-7-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.85876 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.86604 148.0
[M+Na]+ 343.84798 161.2
[M-H]- 319.85148 148.5
[M+NH4]+ 338.89258 166.2
[M+K]+ 359.82192 156.2
[M+H-H2O]+ 303.85602 149.5
[M+HCOO]- 365.85696 141.9
[M+CH3COO]- 379.87261 158.5
[M+Na-2H]- 341.83343 151.8
[M]+ 320.85821 154.7
[M]- 320.85931 154.7
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.