CID 5062203

63633-85-2

Structural Information

Molecular Formula
C9H7NO5S
SMILES
COC(=O)C1=CC2=C(C=C1)C(=O)NS2(=O)=O
InChI
InChI=1S/C9H7NO5S/c1-15-9(12)5-2-3-6-7(4-5)16(13,14)10-8(6)11/h2-4H,1H3,(H,10,11)
InChIKey
STEQISJLUQULIO-UHFFFAOYSA-N
Compound name
methyl 1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

241.00449 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.01177 149.7
[M+Na]+ 263.99371 159.8
[M+NH4]+ 259.03831 157.2
[M+K]+ 279.96765 154.1
[M-H]- 239.99721 148.2
[M+Na-2H]- 261.97916 153.2
[M]+ 241.00394 151.0
[M]- 241.00504 151.0
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

patents stripe