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

42
Patents

210.00992 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01720 136.8
[M+Na]+ 232.99914 143.9
[M-H]- 209.00264 138.7
[M+NH4]+ 228.04374 154.1
[M+K]+ 248.97308 136.1
[M+H-H2O]+ 193.00718 135.3
[M+HCOO]- 255.00812 152.2
[M+CH3COO]- 269.02377 174.9
[M+Na-2H]- 230.98459 143.8
[M]+ 210.00937 133.1
[M]- 210.01047 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