CID 370121

21762-75-4

Structural Information

Molecular Formula
C8H6N2O3S
SMILES
C1C(=O)NC2=C(S1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O3S/c11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8/h1-3H,4H2,(H,9,11)
InChIKey
OOICZQBVVODNDJ-UHFFFAOYSA-N
Compound name
7-nitro-4H-1,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

210.00992 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.017196 136.8
[M+Na]+ 232.999138 143.9
[M-H]- 209.002644 138.7
[M+NH4]+ 228.043743 154.1
[M+K]+ 248.973078 136.1
[M+H-H2O]+ 193.007180 135.3
[M+HCOO]- 255.008121 152.2
[M+CH3COO]- 269.023771 174.9
[M+Na-2H]- 230.984586 143.8
[M]+ 210.00937142 133.1
[M]- 210.01046858 133.1
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