CID 3377982

656819-53-3

Structural Information

Molecular Formula
C9H7NO5S
SMILES
C1C(=O)NC2=C(S1(=O)=O)C=CC(=C2)C(=O)O
InChI
InChI=1S/C9H7NO5S/c11-8-4-16(14,15)7-2-1-5(9(12)13)3-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey
NJHBEJOAYHXVTE-UHFFFAOYSA-N
Compound name
1,1,3-trioxo-4H-1lambda6,4-benzothiazine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.00449 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.01177 144.2
[M+Na]+ 263.99371 153.9
[M-H]- 239.99721 145.2
[M+NH4]+ 259.03831 162.5
[M+K]+ 279.96765 150.1
[M+H-H2O]+ 224.00175 139.5
[M+HCOO]- 286.00269 156.9
[M+CH3COO]- 300.01834 182.5
[M+Na-2H]- 261.97916 148.9
[M]+ 241.00394 144.8
[M]- 241.00504 144.8
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.