CID 338777

1,2-benzisothiazol-3(2h)-one, 5-nitro-, 1,1-dioxide

Structural Information

Molecular Formula
C7H4N2O5S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NS2(=O)=O
InChI
InChI=1S/C7H4N2O5S/c10-7-5-3-4(9(11)12)1-2-6(5)15(13,14)8-7/h1-3H,(H,8,10)
InChIKey
KABUZPWVPGUDIR-UHFFFAOYSA-N
Compound name
5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
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

No literature data available for this compound.

Patent stripe

patents stripe