CID 15235342

7-[(2s)-2-amino-2-carboxylatoethyl]-5-hydroxy-2h-1,4-benzothiazine-3-carboxylate

Structural Information

Molecular Formula
C12H12N2O5S
SMILES
C1C(=NC2=C(C=C(C=C2S1)C[C@@H](C(=O)O)N)O)C(=O)O
InChI
InChI=1S/C12H12N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6,15H,1,4,13H2,(H,16,17)(H,18,19)/t6-/m0/s1
InChIKey
MYILHSJZODALKH-LURJTMIESA-N
Compound name
7-[(2S)-2-amino-2-carboxyethyl]-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

296.0467 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05398 161.8
[M+Na]+ 319.03592 169.7
[M+NH4]+ 314.08052 166.6
[M+K]+ 335.00986 166.1
[M-H]- 295.03942 160.3
[M+Na-2H]- 317.02137 162.8
[M]+ 296.04615 162.4
[M]- 296.04725 162.4
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