CID 100187

22952-24-5

Structural Information

Molecular Formula
C7H4N2O5S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])S(=O)(=O)NC2=O
InChI
InChI=1S/C7H4N2O5S/c10-7-5-2-1-4(9(11)12)3-6(5)15(13,14)8-7/h1-3H,(H,8,10)
InChIKey
HZZFBUZSKAVIOV-UHFFFAOYSA-N
Compound name
6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

233
Patents

227.98409 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.99137 139.5
[M+Na]+ 250.97331 149.7
[M-H]- 226.97681 142.5
[M+NH4]+ 246.01791 160.0
[M+K]+ 266.94725 142.3
[M+H-H2O]+ 210.98135 139.7
[M+HCOO]- 272.98229 157.9
[M+CH3COO]- 286.99794 174.5
[M+Na-2H]- 248.95876 147.0
[M]+ 227.98354 139.7
[M]- 227.98464 139.7
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

patents stripe