CID 14955938

221446-01-1

Structural Information

Molecular Formula
C9H7NO5S
SMILES
COC(=O)C1=CC2=C(C=C1)S(=O)(=O)NC2=O
InChI
InChI=1S/C9H7NO5S/c1-15-9(12)5-2-3-7-6(4-5)8(11)10-16(7,13)14/h2-4H,1H3,(H,10,11)
InChIKey
MULZTOVZODHTGI-UHFFFAOYSA-N
Compound name
methyl 1,1,3-trioxo-1,2-benzothiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 145.2
[M+Na]+ 263.99371 156.5
[M-H]- 239.99721 148.2
[M+NH4]+ 259.03831 166.4
[M+K]+ 279.96765 153.6
[M+H-H2O]+ 224.00175 141.1
[M+HCOO]- 286.00269 161.7
[M+CH3COO]- 300.01834 183.5
[M+Na-2H]- 261.97916 148.7
[M]+ 241.00394 149.8
[M]- 241.00504 149.8
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

No patent data available for this compound.