CID 12719461

Nitrosaccharin

Structural Information

Molecular Formula
C7H4N2O5S
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O5S/c10-7-5-3-1-2-4-6(5)15(13,14)8(7)9(11)12/h1-4H
InChIKey
DQIYDCGGBPKJJW-UHFFFAOYSA-N
Compound name
2-nitro-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
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 139.6
[M+Na]+ 250.97331 150.3
[M-H]- 226.97681 144.1
[M+NH4]+ 246.01791 160.8
[M+K]+ 266.94725 143.8
[M+H-H2O]+ 210.98135 139.5
[M+HCOO]- 272.98229 159.5
[M+CH3COO]- 286.99794 177.2
[M+Na-2H]- 248.95876 147.4
[M]+ 227.98354 141.6
[M]- 227.98464 141.6
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