CID 89043

Brn 0645789

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CN1C(=O)C2=CC=CC=C2CS1(=O)=O
InChI
InChI=1S/C9H9NO3S/c1-10-9(11)8-5-3-2-4-7(8)6-14(10,12)13/h2-5H,6H2,1H3
InChIKey
RAQMXXMLEHZQQE-UHFFFAOYSA-N
Compound name
3-methyl-2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

211.03032 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.037596 137.9
[M+Na]+ 234.019538 149.0
[M-H]- 210.023044 141.9
[M+NH4]+ 229.064143 159.3
[M+K]+ 249.993478 145.9
[M+H-H2O]+ 194.027580 132.6
[M+HCOO]- 256.028521 154.2
[M+CH3COO]- 270.044171 182.7
[M+Na-2H]- 232.004986 144.0
[M]+ 211.02977142 140.4
[M]- 211.03086858 140.4
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