CID 68475223

3-oxo-3,4-dihydro-2h-1,4-benzothiazine-7-carboxylic acid

Structural Information

Molecular Formula
C9H7NO3S
SMILES
C1C(=O)NC2=C(S1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C9H7NO3S/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey
PMIQHWMFUZMWOX-UHFFFAOYSA-N
Compound name
3-oxo-4H-1,4-benzothiazine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

209.01466 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.02194 139.7
[M+Na]+ 232.00388 147.6
[M-H]- 208.00738 140.2
[M+NH4]+ 227.04848 157.3
[M+K]+ 247.97782 143.5
[M+H-H2O]+ 192.01192 134.2
[M+HCOO]- 254.01286 151.8
[M+CH3COO]- 268.02851 178.5
[M+Na-2H]- 229.98933 143.2
[M]+ 209.01411 137.9
[M]- 209.01521 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe