CID 382795

Nsc670520

Structural Information

Molecular Formula
C9H8N2O4S
SMILES
COC1=CC(=C2C(=C1)SCC(=O)N2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O4S/c1-15-5-2-6(11(13)14)9-7(3-5)16-4-8(12)10-9/h2-3H,4H2,1H3,(H,10,12)
InChIKey
LWHFEGDCKFLZHS-UHFFFAOYSA-N
Compound name
7-methoxy-5-nitro-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.02048 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02776 144.6
[M+Na]+ 263.00970 151.8
[M-H]- 239.01320 146.6
[M+NH4]+ 258.05430 160.8
[M+K]+ 278.98364 144.3
[M+H-H2O]+ 223.01774 142.9
[M+HCOO]- 285.01868 159.8
[M+CH3COO]- 299.03433 181.2
[M+Na-2H]- 260.99515 150.7
[M]+ 240.01993 143.0
[M]- 240.02103 143.0
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.