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

0
Patents

211.03032 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03760 137.9
[M+Na]+ 234.01954 149.0
[M-H]- 210.02304 141.9
[M+NH4]+ 229.06414 159.3
[M+K]+ 249.99348 145.9
[M+H-H2O]+ 194.02758 132.6
[M+HCOO]- 256.02852 154.2
[M+CH3COO]- 270.04417 182.7
[M+Na-2H]- 232.00499 144.0
[M]+ 211.02977 140.4
[M]- 211.03087 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